S-Methyl-N,N-diethylthiocarbamate Sulfone
Basic information
- CAS
155514-79-7- Standard SMILES
CCN(CC)C(=O)S(C)(=O)=O- InChIKey
XRFGLFAEBISDIV-UHFFFAOYSA-N- Molecular formula
- C6H13NO3S
- Average molar mass
- 179.24 g/mol
- Monoisotopic mass
- 179.06161445
Names & identifiers
- Preferred name
- S-Methyl-N,N-diethylthiocarbamate Sulfone
- IUPAC
- N,N-diethyl-1-methylsulfonylformamide
- English name
- S-Methyl-N,N-diethylthiocarbamate sulfone
- Molecular formula
- C6H13NO3S
- Molecular weight
- 179.24
Names & synonyms
155514-79-7S-Methyl-N,N-diethylthiocarbamate SulfoneN,N-diethyl-1-(methylsulfonyl)methanamideMEDTCN,N-diethyl-1-methylsulfonylformamideN,N-diethyl-1-methylsulfonyl-formamidestarbld0006179N,N-DIETHYL-1-METHANESULFONYLFORMAMIDES-methyl N,N-diethylthiocarbamate sulfoneDTXSID10393576Formamide, N,N-diethyl-1-(methylsulfonyl)- (9CI)HY-115757
Show more names
N,N-Diethyl-1-(Methylsulfonyl)forMaMide
CS-0255409FT-0671682orb2565806SCHEMBL5328563Diethylthiomethylcarbamate-sulfoneAKOS006273160(Diethylamino)(methanesulfonyl)methanoneDA-75394
Database identifiers
- CAS
155514-79-7- PubChem CID
- 3552889
- DTXSID
DTXSID10393576- Nikkaji
- J580.437J
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 62.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Disulfiram
Physicochemical properties
- Boiling point
- 259.3 · 259.3±23.0 °C(Predicted)
- Density
- 1.171 · 1.171±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- pka
- -2.21 · -2.21±0.70(Predicted)
- color
- Clear Pale Yellow
- Stability
- Light and Temperature Sensitive
Chemistry & industry
Applications
UsesA 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.This compound is suitable for aldehyde dehydrogenase (ALDH) related research.
UsesS-Methyl-N,N-diethylthiocarbamate Sulfone is 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.
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