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CAS No. : | 27148-03-4 | MDL No. : | MFCD18451364 |
Formula : | C7H5NO2S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | BAVQVWLILLHJKA-UHFFFAOYSA-N |
M.W : | 199.25 | Pubchem ID : | 3035171 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.09 |
TPSA : | 86.64 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 1.51 |
Log Po/w (WLOGP) : | 1.35 |
Log Po/w (MLOGP) : | 0.43 |
Log Po/w (SILICOS-IT) : | 2.02 |
Consensus Log Po/w : | 1.27 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.4 |
Solubility : | 0.799 mg/ml ; 0.00401 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.23 mg/ml ; 0.00115 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.74 |
Solubility : | 0.36 mg/ml ; 0.00181 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydroxide; In methanol; for 5h;Heating / reflux; | Step A: Methyl 2-[(1,1-dioxo-1,2-benzoisothiazol-3-yl)thio]-3-(4-benzyloxyphenyl)propionate The solution of 0.3 g (0.001 mol) of methyl 3-[4-(benzyloxy)phenyl]-2-chloropropionate in methanol (2 ml) was added dropwise to the solution of 0.2 g (0.001 mol) 1,1-dioxo-1,2-benzoisothiazol-3(2H)-thione (<strong>[27148-03-4]thiosaccharine</strong>) and 0.04 g (0.001 mol) NaOH in methanol (3 ml). The solution thus obtained was heated at reflux for 5 h. The crude product obtained after evaporating the solvent was used without purification in the next step of the synthesis. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With triethylamine; In chloroform; for 1h;Reflux; | General procedure: For 6: A solution of thiosaccharin (tsacH) (0.06 g, 0.307 mmol) in chloroform (8 cm3) was added to a solution of [PtCl2(kappa2-dppm)] (0.10 g, 0.154 mmol) in chloroform (10 cm3). A few drops of triethylamine were added and the resulting mixture was heated under reflex for 1 h. This produced a yellow solution was filtered off and reduced to half volume. Methanol (2 cm3) was added and the mixture was set a side to evaporate slowly at room temperature. The yellow crystalline solid thus formed was filtered off and dried in a vacuum oven (0.12 g, 91%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | With triethylamine; In chloroform; for 1h;Reflux; | A solution of thiosaccharin (tsacH) (0.084 g, 0.425 mmol) in chloroform (10 cm3) was added to a solution of [Pt(kappa2-dppm)2]Cl2 (0.22 g, 0.22 mmol) in chloroform (10 cm3). A few drops of triethylamine were added and the resulting mixture was heated under reflex for 1 h. This produced a yellow solution which was filtered and reduced to half volume. Methanol (2 cm3) was added and the mixture was set aside to evaporate slowly at room temperature. The pale yellow crystalline solid thus formed was filtered off and dried in a vacuum oven (85%). 11: pale yellow solid, 85% yield. 1H NMR: delta 7.57 (d, J 7.60 Hz, 4H, Ar), 7.50-6.80 (m, 44 H, Ar), 3.46 (br, 4H, CH2); 31P{1H} NMR: 253 K 18.1 (br), -30.4 (br) ppm; 298 K 16.8 (vbr), -28.1 (vbr) ppm; 333 K -23.3 (vbr) ppm; IR(KBr) 3053w, 2932w, 1431s, 1313vs, 1159vs, 994s, 800s, 694s, 378m cm-1; Elemental Anal. Calc. for PtN2S4P4O4C64H52·0.5CH2Cl2. Found: C, 55.42 (55.00); H, 3.79 (3.66); N: 2.00 (1.97)%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
81% | With triethylamine; In chloroform; for 1h;Reflux; | General procedure: For 6: A solution of thiosaccharin (tsacH) (0.06 g, 0.307 mmol) in chloroform (8 cm3) was added to a solution of [PtCl2(kappa2-dppm)] (0.10 g, 0.154 mmol) in chloroform (10 cm3). A few drops of triethylamine were added and the resulting mixture was heated under reflex for 1 h. This produced a yellow solution was filtered off and reduced to half volume. Methanol (2 cm3) was added and the mixture was set a side to evaporate slowly at room temperature. The yellow crystalline solid thus formed was filtered off and dried in a vacuum oven (0.12 g, 91%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | With triethylamine; In chloroform; for 1h;Reflux; | General procedure: For 6: A solution of thiosaccharin (tsacH) (0.06 g, 0.307 mmol) in chloroform (8 cm3) was added to a solution of [PtCl2(kappa2-dppm)] (0.10 g, 0.154 mmol) in chloroform (10 cm3). A few drops of triethylamine were added and the resulting mixture was heated under reflex for 1 h. This produced a yellow solution was filtered off and reduced to half volume. Methanol (2 cm3) was added and the mixture was set a side to evaporate slowly at room temperature. The yellow crystalline solid thus formed was filtered off and dried in a vacuum oven (0.12 g, 91%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With triethylamine; In chloroform; for 1h;Reflux; | General procedure: For 6: A solution of thiosaccharin (tsacH) (0.06 g, 0.307 mmol) in chloroform (8 cm3) was added to a solution of [PtCl2(kappa2-dppm)] (0.10 g, 0.154 mmol) in chloroform (10 cm3). A few drops of triethylamine were added and the resulting mixture was heated under reflex for 1 h. This produced a yellow solution was filtered off and reduced to half volume. Methanol (2 cm3) was added and the mixture was set a side to evaporate slowly at room temperature. The yellow crystalline solid thus formed was filtered off and dried in a vacuum oven (0.12 g, 91%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
71% | In methanol; water; for 2h;Reflux; | A solution of thiosaccharin (tsacH) (0.04 g, 0.24 mmol) in methanol (8 cm3) was added to a solution of K2[PtCl4] (0.05 g, 0.12 mmol) in water (3 cm3). The orange mixture was heated at reflux on a steam bath for 2 h. After cooling to room temperature the brown solid formed was filtered off, washed with water and dried in a vacuum oven to give 1 (0.049 g, 70%). 1H NMR (d6-dmso): delta 8.50 (d, J 7.0 Hz, 2H), 8.86 (d, J 6.8 Hz, 2H), 7.76 (m, 4H); IR v/cm-1; IR(KBr) 3085w, 1419s, 1340vs, 1100vs, 1012s, 804vs, 366m cm-1; Elemental Anal. Calc. for PtS4N2O4C14H8·H2O. Found: C, 27.58 (27.63); H, 1.64 (1.49); N, 4.60 (4.59)%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | In water; for 2h;Reflux; | a solution of thiosaccharinate (0.26 g, 1.33 mmol) in hot water (30 cm3) was added to a solution of cis-[PtCl2(NH3)2] (0.20 g, 0.667 mmol) in hot water (15 cm3). The mixture was reuxed for 2 h. The light-brown solid formed was ltered off washed several times with distilled water and dried in vacuo. Yield: 89% (0.39 g). Anal. Calcd. for C14H14N4O4PtS4: C, 26.88; H, 2.26; N,8.96. Found: C, 26.33; H, 2.09; N, 8.86%. IR (KBr) (nu, cm-1): 3471 m, 3413 m, 3286 m, 1627s,1440w, 1373s, 1315s, 1236 m, 1155 m, 1126s, 1008w, 817 s, 515 m. 1H NMR (d6-DMSO): 7.96-7.90 (m, 4H), 7.82-7.75 (m, 4H), 4.54 (s, 6 H). 13C{1H} NMR (d6-DMSO): 182.8, 137.6,133.7, 133.4, 133.1, 124.3, 120.7 ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
79% | In methanol; chloroform; for 3.16667h; | General procedure: Thiosaccharin (Htsac) (0.070 g, 0.353 mmol) in MeOH (5 cm3)was added to a suspension of 1 (0.150 g, 0.353 mmol) in CHCl3(8 cm3). The mixture was stirred for 3 h and refluxed on a steambath for 10 min. The orange-red solid thus formed was collected,washed with EtOH and dried in a vacuum oven (yield: 0.128 g,79%). Anal. Calc. for C14H8N2O3PdS3: C, 36.97; H, 1.77; N, 6.16.Found: C, 37.12; H, 1.96; N, 6.30%. IR (KBr); 3049w, 1632s,1562m, 1443m, 1423m, 1016m, 804m, 439m, 413m cm1. 1HNMR (d6-dmso): d 7.95 (d, J 8.1, 1H, tsac), 7.89-7.73 (m, 5H, tsac& bit), 7.6 (t, J 7.5, 1H, bit), 7.41 (t, J 7.5, 1H, bit) ppm.Decomposes at 282 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | In methanol; at 30℃; for 2h; | A solution of tsac (0.051 g, 0.26 mmol) in MeOH (5 cm3)was added to a solution of 1 (0.051 g, 0.13 mmol) inMeOH (10 cm3). The mixture was stirred at 30 C for 2 h.The yellow-orange solid formed was collected by filtrationand dried under vacuum. Yield 0.068 g, 75%. Anal. Calc.for C28H26N4O4PdS4: C, 46.9, H, 3.7, N, 7.8. Found: C,46.9, H, 3.8, N, 8.0. Molar conductivity (DMSO): 0.40(X-1 mol-1 cm-1). IR (KBr): 3425sb, 3051w, 2922w,1541m, 1463m, 1384s, 1163s, 1004m, 806m, 370s cm-1.1H NMR (DMSO-d6): d 7.89 (dd, J 8.0, J 3.2, 4H, tsac),7.71 (t, J 8.0, 2H, tsac), 7.58 (t, J 8.0, 2H, tsac), 7.29 (s,10H, Ph), 4.58 (bs, 4H, 2NH2), 3.69 (s, 4H, 2CH2) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | A Zn(NO3)2*6H2O dissolution (10.3 mg, 0.0346 mmol/2 ml ethanol:water 1:1) was added to another dissolution of <strong>[27148-03-4]thiosaccharine</strong> (12.3 mg, 0.062 mmol/2 ml ethanol:water 1:1). Finally, solid 2,2'-biquinoline was added (9.4 mg, 0.0367 mmol/2 ml ethanol:water1:1). A pale yellow powder was then obtained. Yield: 90%. Molar conductivity (mS M1) = 26.3. Analytical percent composition calculated for C32H20N4O4S4Zn: C = 53.520%; H = 2.807%; N = 7.801%. Found: C = 53.884%; H = 2.761%; N = 7.698%. Soluble in DMSO and DMF. Almost insoluble in water, ethanol, methanol, acetone, dichloromethane and chloroform. [DMSO, kmaxnm]: 339 1H NMR (300 MHz, DMSO) d 8.80 (dd, 1H), 8.58 (dd, 1H), 8.19(dd, 1H), 8.08 (dd, 1H), 7.89-7.95 (m, 1H), 7.85 (td, 1H), 7.53-7.73 (m, 4H). 13C NMR (75 MHz, DMSO) d 191.54 (C1), 155.21(C16), 147.16 (C8), 137.80 (C7), 137.36 (C14), 136.32 (C2), 132.16 (C4), 130.99 (C5), 130.18 (C10), 129.31 (C12), 128.16 (C13), 128.03(C11), 127.42 (C9), 125.10 (C3), 119.05 (C6), 118.87 (C15). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | The [Zn(tsac)2(o-phen)] complex was prepared by addition of a dissolution of Zn(NO3)26H2O (14.85 mg, 0.049 mmol, 2 ml) into a <strong>[27148-03-4]thiosaccharine</strong> solution (20 mg, 0.1 mmol/ethanol:water 1:1,2 ml). A o-phenantroline solution was finally added drop by drop (ethanol:water 1:1, 2 ml) and a yellow power was obtained. The resulting yellow solid was filtered and washed with cold water. Crystals suitable for X-ray diffraction studies were produced by slow diffusion of diethyl ether to the mother solution. Yield: 74% Molar Conductivity (mS M1) = 22.4. Calculated analytical percent composition for C26H16N4O4S4Zn: C = 48.516%; H = 2.267%; N =8.592%; Found: C = 48.638%; H = 2.511%; N = 8.725%. Soluble indimethyl sulfoxide and dimethyl formamide. Non-soluble in other solvents (methanol, chloroform, dichloromethane, acetone, water). UV-Visible [DMSO, kmax nm]: 341. 1HNMR (300 MHz,DMSO) d 8.72-9.21 (m, 1H), 8.94 (m, 1H), 8.31(m, 1H), 8.03-8.21 (m, 1H), 7.91 (m, 1H), 7.57-7.72 (m, 3H). 13CNMR (75 MHz, DMSO) d 191.81 (C1), 149.09 (C8), 140.02 (C10), 139.36(C12), 137.94 (C7), 136.52 (C2), 132.12 (C4), 130.91 (C5), 128.70 (C11), 127.37 (C13), 125.10 (C3), 125.81 (C9), 119.03 (C6). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | In ethanol; water; at 20℃; | The complex was synthesized by addition of 4,4'-trimethylenedipyridine (6.2 mg, 0.031 mmol) and <strong>[27148-03-4]thiosaccharine</strong> (12.7 mg, 0.0638 mmol), respectively, to a solution of Zn(NO3)26H2O (10.2mg, 0.0342 mmol) in ethanol:water (4 ml), and kept under mechanical stirring at room temperature. The resulting yellow solid was filtered off and washed with cold water. By slow evaporation of the mother solution single crystals appeared. They were washed with water and analysed using X-ray diffraction. Yield: 82%. Molar conductivity (mS M1) = 28.3. Analytical percent composition calculated for C27H22N4O4S4Zn: C = 49.127%; H = 3.359%;N = 8.487%. Found: C = 48.811%; H = 2.981%; N = 8.378%. Soluble in DMSO and DMF. Slightly soluble in water, ethanol, methanol, chloroform. Insoluble in acetone and methane dichloride. UV-Visible [DMSO, kmax nm]: 347.1H NMR (300 MHz, DMSO) d 8.46 (dd, 4H), 7.92 (m, 2H), 7.58-7.72 (m, 6H), 7.28 (dd, 4H), 2.64 (t, 4H), 1.93 (m, 2H). 13C NMR (75 MHz, DMSO) d 191.71 (C1), 151.07 (C10), 149.31 (C8), 137.98(C7), 136.56 (C2), 132.05 (C4), 130.82 (C5), 125.07 (C3), 124.04(C9), 119.01 (C6), 33.80 (C11), 30.12 (C12). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
26.9% | In ethanol; water; at 20℃; | It was obtained by addition of 4,4'-bipyridine (7.7 mg, 0.049 mmol) and <strong>[27148-03-4]thiosaccharine</strong> (20.3 mg, 0.102 mmol), to a dissolution of Zn(NO3)26H2O (15.2 mg, 0.0511 mmol) in water/ethanol 1:1, with mechanical stirring at ambient temperature. The resulting yellow precipitate was washed with water and dried. Yellow crystals, suitable for X-ray diffraction studies were obtained. Yield: 26.9%. Molar Conductivity (mS M1) = 138.7.Analytical percent composition calculated for C38H26N6O8S8Zn:C = 44.901%; H = 2.580%; N = 8.270%. Found: C = 45.996%; H =2.473%; N = 8.446%.Soluble in dimethyl sulfoxide and dimethyl formamide. Slightly soluble in water, ethanol, methanol and chloroform. Insoluble in acetone and dichloromethane. UV-Visible [DMSO, kmax nm]: 340.1H NMR (300 MHz, DMSO) d 8.98 (dd, 4H), 8.30 (dd, 4H), 7.87-8.02 (m, 4H), 7.73-7.81 (m, 4H), 7.35-7.72 (m, 10H). 13C NMR (75MHz, DMSO) d 191.56 (C1), 148.94 (C8), 145.88 (C10), 137.88 (C7),136.35 (C2), 132.28 (C4), 131.11 (C5), 125.16 (C3), 122.38 (C9),119.15 (C6). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | General procedure: The [Zn(tsac)2(o-phen)] complex was prepared by addition of a dissolution of Zn(NO3)26H2O (14.85 mg, 0.049 mmol, 2 ml) into a <strong>[27148-03-4]thiosaccharine</strong> solution (20 mg, 0.1 mmol/ethanol:water 1:1,2 ml). A o-phenantroline solution was finally added drop by drop (ethanol:water 1:1, 2 ml) and a yellow power was obtained. The resulting yellow solid was filtered and washed with cold water. Crystals suitable for X-ray diffraction studies were produced by slow diffusion of diethyl ether to the mother solution. Yield: 74% |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | In methanol; chloroform; at 20℃; for 2h; | A solution of Htsac (0.035 g, 0.18 mmol) in MeOH was added toa solution of 1 (0.10 g, 0.18 mmol) in CHCl3 (10 cm3). The mixturewas stirred for 2 h and the resulting pale brown solid was collectedand dried in vacuum. Yield 0.116 g, 90%. Anal. Calc. for C25H28ClN3-O2Pd2S2: C, 42.0, H, 4.0, N, 5.9. Found: C, 42.2, H, 4.0, N, 5.7. Molarconductivity (DMSO): 0.30 (X-1 mol1 cm1). IR: 3083w, 2916w,1558 m, 1453vs, 1317 s, 1168 s, 1020 s, 815 s, 449w, 362 s cm1.1H NMR (DMSO d6): d 8.12-8.10 (dd, J 7.2, 1.2 2H, Ph), 7.97-7.95(m, 1H, Ph), 7.84-7.82 (m, 2H, Ph), 7.60 (d, J 7.2, 1H, Ph), 7.47 (d, J 7.2, 1H, Ph), 7.05-6.91 (m, 5H, Ph), 6.82 (d, J 7.2, 1H, Ph), 4.02(s, 4H, CH2), 2.72 (s, 12H, 4CH3). Mp: 202-204 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
68%; 22% | In benzene; at 20℃; for 2h;Inert atmosphere; Schlenk technique; | Room temperature: To a benzene solution (20mL) containing [Os3(CO)10(NCMe)2] (0.13g, 0.14mmol) was added tsacH (56g, 0.28mmol), after which the solution was allowed to stir at room temperature for 2h. TLC examination of the reaction revealed the presence of two new products in a 3:1 ratio representing 1 and 2, respectively. The products were isolated by chromatography using an eluent composed of cyclohexane/ CH2Cl2 (1:1, v/v) that afforded two bands corresponding to [HOs3(CO)10(mu-N,S-1,3-tsac)] (2) (32mg, 22%) and [HOs3(CO)10(mu-S-tsac)] (1) (0.10g, 68%) in order of elution. Each product was obtained as orange crystals after recrystallization from n-hexane/CH2Cl2 at 4C. Data for 1: Anal. Calc. for C17H5NO12Os3S2: C, 19.44; H, 0.48, N, 1.33. Found: C, 19.92; H, 0.54, N, 1.36%. IR (nuCO, CH2Cl2): 211m, 2076vs, 2066s, 2028s, 2019s, 1992m cm-1. 1H NMR (CDCl3): delta 8.00 (m, 1H), 7.90 (m, 1H), 7.86 (m, 2H),-17.10 (s, 1H). Data for 2: Anal. Calc. for C17H5NO12Os3S2: C, 19.44; H, 0.48, N, 1.33. Found: C, 19.98; H, 0.52; N, 1.37%. IR (nuCO, CH2Cl2): 2113m, 2076s, 2065s, 2029s, 2018s, 1994w, 1982w cm-1. 1H NMR (CDCl3): delta 7.94 (d, J 7.2Hz, 1H), 7.84 (d, J 7.2Hz, 1H), 7.72 (m, 2H),-13.96 (s, 1H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
12% | In dichloromethane; at 40℃; for 8h;Inert atmosphere; Schlenk technique; | A CH2Cl2 solution (20mL) of [Ru3(CO)12] (100mg, 0.16mmol) and tsacH (63mg, 0.32mmol) was heated to reflux for 8h during which time the color of the solution changed from yellow to deep red. The reaction mixture was then allowed to cool at room temperature, and the solvent was removed under reduced pressure. The residue was separated by TLC on silica gel using a binary eluent composed of n-hexane/CH2Cl2 (v/v, 1:1), yielding a single yellow band corresponding to [Ru2(CO)6(mu-N,S-tsac)2] (1). The product was recrystallized from n-hexane/CH2Cl2 at 4C and furnished orange crystals of analytically pure 1 in 12% yield (14mg). Data for 1: Anal. Calc. for C20H8N2O10Ru2S4: C, 31.33; H, 1.05; N, 3.65. Found: C, 31.64; H, 1.12; N, 3.69%. IR (nuCO, CH2Cl2): 2102s, 2075vs, 2032sh, 2027s, 1961w cm-1. 1H NMR (CDCl3): delta 8.01 (d, J 7.2Hz, 2H), 7.88 (d, J 7.2Hz, 2H), 7.78 (t, J 7.2Hz, 2H), 7.73 (t, J 7.2Hz, 2H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
4%; 17%; 7%; 11% | In tetrahydrofuran; at 66℃; for 4h;Inert atmosphere; Schlenk technique; | To a thf solution (20mL) of [Ru3(CO)12] (100mg, 0.16mmol) was added tsacH (63mg, 0.32mmol). The reaction mixture was heated to reflux for 4h, after which time the reaction mixture was then allowed to cool at room temperature. The solvent was removed under reduced pressure and the residue chromatographed by TLC on silica gel. Elution with n-hexane/CH2Cl2 (v/v, 1:1) developed four bands. The first band was unreacted [Ru3(CO)12] (14mg). The second band afforded [H2Ru3(CO)7(mu-N,S-tsac)(mu-C,N-C6H4CNSO2)(mu3-S)] (2) as orange crystals (24mg, 17%) after recrystallization from n-hexane/CH2Cl2 at 4C. The third band afforded two types of crystals (yellow and orange) after recrystallization from n-hexane/CH2Cl2 at 4C which were physically separated by hand. The orange crystals were characterized as [Ru2(CO)6(mu-N,S-tsac)2] (1) (7mg, 4%), while the yellow crystals were characterized as [Ru4(CO)12(mu-N,S-tsac)2(mu4-S)] (3) (10mg, 7%). The fourth band afforded [H2Ru5(CO)13(mu-N,S-tsac)(mu-C,N-C6H4CNSO2)(mu3-S)(mu4-S)] (4) (14mg, 11%) as orange crystals after recrystallization from n-hexane/CH2Cl2 at 4C. Data for 2: Anal. Calc. for C21H10N2O11Ru3S4: C, 28.10; H, 1.12; N, 3.12. Found: C, 28.32; H, 1.15, N, 3.14%. IR (nuCO, CH2Cl2): 2124vs, 2067vs, 2060sh, 2012s cm-1. 1H NMR (CDCl3): delta 8.29 (d, J 8.0Hz, 1H), 8.02 (m, 1H), 7.91 (t, J 7.2Hz, 1H), 7.85 (m, 1H), 7.82 (m, 1H), 7.78 (d, J 7.2Hz, 1H), 7.73 (m, 2H),-14.31 (d, J 0.8Hz, 1H),-16.14 (d, J 0.8Hz, 1H). Data for 3: Anal. Calc. for C26H8N2O16Ru4S5: C, 26.72; H, 0.69; N, 2.40. Found: C, 27.08; H, 0.74; N, 2.48%. IR (nuCO, CH2Cl2): 2124w, 2102s, 2087vs, 2066vs, 2021vs cm-1. 1H NMR (CD2Cl2): delta 8.06 (m, 1H), 7.99 (d, J 7.2Hz, 1H), 7.90-7.76 (m, 6H). Data for 4: Anal. Calc. for C27H10N2O17Ru5S5: C, 24.95; H, 0.78; N, 2.15. Found: C, 25.28; H, 0.85; N, 2.24%. IR (nuCO, CH2Cl2): 2124s, 2093s, 2066vs, 2041s, 2016s, 1958w cm-1. 1H NMR (CD2Cl2): aromatic region, major isomer, delta 8.13 (d, J 7.2Hz, 1H), 7.93-7.74 (m, 7H); hydride region, major isomer, delta-13.67 (d, J 2.0Hz, 1H),-15.55 (d, J 2.0Hz, 1H), minor isomer, delta-13.78 (d, J 2.0Hz, 1H),-16.07 (d, J 2.0Hz, 1H). Major/minor=21:1. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
17% | In cyclohexane; at 81℃; for 0.5h;Inert atmosphere; Schlenk technique; | TsacH (63mg, 0.32mmol) was added to a cyclohexane solution (20mL) of [Ru3(CO)12] (100mg, 0.16mmol) and the reaction mixture was heated to reflux for 30min. The reaction mixture was then allowed to cool at room temperature. The solvent was removed under reduced pressure and the residue separated by TLC on silica gel. Elution with n-hexane/CH2Cl2 (v/v, 1:1) developed a yellow-orange band corresponding to [HRu5(CO)15(mu-N,S-tsac)(mu5-S)] (5). The product was recrystallized from n-hexane/CH2Cl2 at 4C to afford 5 as red crystals (18mg, 17%). Data for 5: Anal. Calc. for C22H5NO17Ru5S3: C, 22.84; H, 0.44; N, 1.21. Found: C, 23.14; H, 0.48; N, 1.23%. IR (nuCO, CH2Cl2): 2106w, 2083s, 2071vs, 2034s, 2014s, 1967w cm-1. 1H NMR (CDCl3): delta 7.88 (d, J 7.6Hz, 1H), 7.81 (t, J 7.6Hz, 1H), 7.72 (d, J 7.6Hz, 1H), 7.66 (t, 7.6Hz, 1H),-17.87 (s, 1H). |
Tags: 27148-03-4 synthesis path| 27148-03-4 SDS| 27148-03-4 COA| 27148-03-4 purity| 27148-03-4 application| 27148-03-4 NMR| 27148-03-4 COA| 27148-03-4 structure
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