Disulfiram

Compound Structure

CAS Number: 97-77-8

Molecular Mass: 296.5 g/mol

Formula: C10H20N2S4

Smiles: CCN(CC)C(=S)SSC(=S)N(CC)CC

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Butanol 273.15 - 3.601 [306]
1-Butanol 278.15 - 5.099 [306]
1-Butanol 283.15 - 7.077 [306]
1-Butanol 288.15 - 9.14 [306]
1-Butanol 293.15 - 12.19 [306]
1-Butanol 298.15 - 16.78 [306]
1-Butanol 303.15 - 23.1 [306]
1-Butanol 308.15 - 33.49 [306]
1-Butanol 313.15 - 48.69 [306]
1-Butanol 318.15 - 67.14 [306]
1-Propanol 273.15 - 4.091 [306]
1-Propanol 278.15 - 5.119 [306]
1-Propanol 283.15 - 6.701 [306]
1-Propanol 288.15 - 9.144 [306]
1-Propanol 293.15 - 11.97 [306]
1-Propanol 298.15 - 16.76 [306]
1-Propanol 303.15 - 22.54 [306]
1-Propanol 308.15 - 31.37 [306]
1-Propanol 313.15 - 41.62 [306]
1-Propanol 318.15 - 61.04 [306]
Acetonitrile 273.15 - 78.96 [306]
Acetonitrile 278.15 - 102.2 [306]
Acetonitrile 283.15 - 140.8 [306]
Acetonitrile 288.15 - 184.0 [306]
Acetonitrile 293.15 - 241.8 [306]
Acetonitrile 298.15 - 331.8 [306]
Acetonitrile 303.15 - 479.9 [306]
Acetonitrile 308.15 - 669.9 [306]
Acetonitrile 313.15 - 901.4 [306]
Acetonitrile 318.15 - 1229.6 [306]
Dichloromethane 273.15 - 589.8 [306]
Dichloromethane 278.15 - 633.1 [306]
Dichloromethane 283.15 - 700.5 [306]
Dichloromethane 288.15 - 780.6 [306]
Dichloromethane 293.15 - 876.3 [306]
Dichloromethane 298.15 - 977.8 [306]
Dichloromethane 303.15 - 1155.1 [306]
Dichloromethane 308.15 - 1344.0 [306]
Dichloromethane 313.15 - 1606.6 [306]
Ethanol 273.15 - 4.694 [306]
Ethanol 278.15 - 5.74 [306]
Ethanol 283.15 - 7.351 [306]
Ethanol 288.15 - 9.822 [306]
Ethanol 293.15 - 13.55 [306]
Ethanol 298.15 - 17.19 [306]
Ethanol 303.15 - 23.53 [306]
Ethanol 308.15 - 31.7 [306]
Ethanol 313.15 - 45.69 [306]
Ethanol 318.15 - 65.38 [306]
Ethyl acetate 273.15 - 22.23 [306]
Ethyl acetate 278.15 - 31.6 [306]
Ethyl acetate 283.15 - 44.6 [306]
Ethyl acetate 288.15 - 62.45 [306]
Ethyl acetate 293.15 - 85.69 [306]
Ethyl acetate 298.15 - 126.9 [306]
Ethyl acetate 303.15 - 181.1 [306]
Ethyl acetate 308.15 - 261.4 [306]
Ethyl acetate 313.15 - 352.1 [306]
Ethyl acetate 318.15 - 487.9 [306]
Isobutanol 273.15 - 3.307 [306]
Isobutanol 278.15 - 3.878 [306]
Isobutanol 283.15 - 4.736 [306]
Isobutanol 288.15 - 6.395 [306]
Isobutanol 293.15 - 8.46 [306]
Isobutanol 298.15 - 11.2 [306]
Isobutanol 303.15 - 16.6 [306]
Isobutanol 308.15 - 24.82 [306]
Isobutanol 313.15 - 35.05 [306]
Isobutanol 318.15 - 48.23 [306]
Isopropanol 273.15 - 2.236 [306]
Isopropanol 278.15 - 2.89 [306]
Isopropanol 283.15 - 3.848 [306]
Isopropanol 288.15 - 5.19 [306]
Isopropanol 293.15 - 6.99 [306]
Isopropanol 298.15 - 10.0 [306]
Isopropanol 303.15 - 13.31 [306]
Isopropanol 308.15 - 18.0 [306]
Isopropanol 313.15 - 24.83 [306]
Isopropanol 318.15 - 36.68 [306]
Methanol 273.15 - 6.721 [306]
Methanol 278.15 - 7.832 [306]
Methanol 283.15 - 9.938 [306]
Methanol 288.15 - 12.69 [306]
Methanol 293.15 - 17.24 [306]
Methanol 298.15 - 23.58 [306]
Methanol 303.15 - 30.5 [306]
Methanol 308.15 - 39.1 [306]
Methanol 313.15 - 52.98 [306]
Methanol 318.15 - 75.79 [306]
Tetrahydrofuran 273.15 - 246.3 [306]
Tetrahydrofuran 278.15 - 288.0 [306]
Tetrahydrofuran 283.15 - 332.5 [306]
Tetrahydrofuran 288.15 - 381.8 [306]
Tetrahydrofuran 293.15 - 457.4 [306]
Tetrahydrofuran 298.15 - 547.8 [306]
Tetrahydrofuran 303.15 - 644.7 [306]
Tetrahydrofuran 308.15 - 750.5 [306]
Tetrahydrofuran 313.15 - 877.3 [306]
Tetrahydrofuran 318.15 - 1043.7 [306]

Molecule 3D descriptors

Descriptor Value
PMI1 1007.2340
PMI2 2074.9131
PMI3 2362.6311
NPR1 0.4263
NPR2 0.8782
RadiusOfGyration 3.0299
InertialShapeFactor 0.0009
Eccentricity 0.9046
Asphericity 0.2064
SpherocityIndex 0.3386
PBF 1.0065