N,N-diethyl-1-methanesulfonylformamide

• ChemBase ID: 173555
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: CCN(C(=O)S(=O)(=O)C)CC
• Canonical SMILES: CCN(C(=O)S(=O)(=O)C)CC
• InChI: InChI=1S/C6H13NO3S/c1-4-7(5-2)6(8)11(3,9)10/h4-5H2,1-3H3
• InChIKey: XRFGLFAEBISDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-methanesulfonylformamide
• IUPAC Traditional name: N,N-diethyl-1-methanesulfonylformamide
• Synonyms: N,N-Diethyl-1-(methylsulfonyl)formamide; S-Methyl-N,N-diethylthiocarbamate Sulfone

Database IDs

• CAS Number: 155514-79-7
• PubChem SID: 164229465
• PubChem CID: 3552889

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25204936
• LogD (pH = 7.4): -0.25204936
• Log P: -0.25204936
• Molar Refractivity: 42.9205 cm^3
• Polarizability: 17.251713 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Light and Temperature Sensitive

DETAILS

Toronto Research Chemicals - M301750

A dioxygenated metabolite of Disulfiram (Antabuse) capable of in vitro inactivation of liver mitochondrial aldehyde dehydrogenase (EC 1.2.1.3, ALDH) with higher reactivity than the monooxygenated sulfoxide.

REFERENCES

• J.C.L. Erve et al. Chem. Res. Toxicol. 2000, 13, 237-244.