N,N-diethyl-1-methanesulfinylformamide

• ChemBase ID: 173556
• Molecular Formular: C6H13NO2S
• Molecular Mass: 163.23792
• Monoisotopic Mass: 163.06669966
• SMILES: CCN(C(=O)S(=O)C)CC
• Canonical SMILES: CCN(C(=O)S(=O)C)CC
• InChI: InChI=1S/C6H13NO2S/c1-4-7(5-2)6(8)10(3)9/h4-5H2,1-3H3
• InChIKey: FQSRGOGWCPXJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-methanesulfinylformamide
• IUPAC Traditional name: N,N-diethyl-1-methanesulfinylformamide
• Synonyms: N,N-Diethyl-1-(methylsulfinyl)-formamide; Methyl Diethylthiocarbamate Sulfoxide; S-Methyl-N,N-diethylthiocarbamoyl Sulfoxide; DETC MeSO; S-Methyl-N,N-diethylthiocarbamate Sulfoxide

Database IDs

• CAS Number: 140703-15-7
• PubChem SID: 164229466
• PubChem CID: 3035711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.35894325
• LogD (pH = 7.4): -0.35894325
• Log P: -0.35894325
• Molar Refractivity: 43.2785 cm^3
• Polarizability: 16.637882 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Light and Temperature Sensitive

DETAILS

Toronto Research Chemicals - M301780

S-Methyl-N,N-diethylthiocarbamate Sulfoxide, is an oxygenated metabolite of Disulfiram (Antabuse) that is capable of in vitro inactivation of liver mitochondrial aldehyde dehydrogenase (EC 1.2.1.3, ALDH).

REFERENCES

• Erve, J.C.L., et al.: Chem. Res. Toxicol., 13, 237 (2000)