Phosphorodithioic acid, O,S-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
Basic information
- CAS
3344-11-4- Standard SMILES
CNC(=O)CSP(=O)(OC)SC- InChIKey
IRZFDJFTOCCEPS-UHFFFAOYSA-N- Molecular formula
- C5H12NO3PS2
- Average molar mass
- 229.3 g/mol
- Monoisotopic mass
- 228.99962259
Names & identifiers
- Preferred name
- Phosphorodithioic acid, O,S-dimethyl ester, S-ester with 2-mercapto-N-methylacetamide
- IUPAC
- 2-[methoxy(methylsulfanyl)phosphoryl]sulfanyl-N-methylacetamide
- English name
- 2-(methoxy-methylsulfanyl-phosphoryl)sulfanyl-N-methyl-acetamide
- Molecular formula
- C5H12NO3PS2
- Molecular weight
- 229.26
Names & synonyms
Isodimethoate3344-11-4BRN 1911183Phosphorodithioic acid, O,S-dimethyl ester, S-ester with 2-mercapto-N-methylacetamidePhosphorodithioic acid, O,S-dimethyl S-(2-(methylamino)-2-oxoethyl) esterRefChem:371183Phosphorodithioic acid, O,S-dimethyl S-(2-(methylamino)-2-oxoethyl) ester (9CI)Isodimethoate (Technical Grade)2-[methoxy(methylsulfanyl)phosphoryl]sulfanyl-N-methylacetamideO,S-dimethyl S-(2-(methylamino)-2-oxoethyl) phosphorodithioateo,s-dimethyl s-[2-(methylamino)-2-oxoethyl] phosphorodithioateorb3136115
Show more names
Dimethoate Impurity 1Isodimethoate Impurity 1Phosphorodithioic acid O,S-dimethyl S-[(methylcarbamoyl)methyl] esterPhosphorodithioic acid, O,S-dimethyl S-[2-(methylamino)-2-oxoethyl] ester
SCHEMBL3114305DTXSID00955066T211730{[Methoxy(methylsulfanyl)phosphoryl]sulfanyl}-N-methylethanimidic acid2-(METHOXY-METHYLSULFANYL-PHOSPHORYL)SULFANYL-N-METHYL-ACETAMIDE2-{[Methoxy(methylsulfanyl)phosphoryl]sulfanyl}-N-methylethanimidic acid
Database identifiers
- CAS
3344-11-4- PubChem CID
- 76866
- DTXSID
DTXSID00955066- Nikkaji
- J53.812D
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 199
Physicochemical properties
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- pka
- 14.42 · 14.42±0.46(Predicted)
Chemistry & industry
Applications
UsesIsodimethoate is an isomer of Dimethoate (D460505), which is an organophosphate insecticide. Isodimethoate is present in usual pesticide formulations of Dimethoate that is anticholinesterase which disables cholinesterase, an enzyme essential for central nervous system function and thus is neurotoxic for humans. Isodimethoate reacts with human red blood cell acetylcholinesterase (AChE) rendering part of AChE making it non-reactivatable.
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Compound notes
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