Phosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-2-benzothiazolinone
Basic information
- CAS
3759-95-3- Standard SMILES
CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21- InChIKey
ZPJYFNFFEIIYRC-UHFFFAOYSA-N- Molecular formula
- C12H16NO3PS3
- Average molar mass
- 349.4 g/mol
- Monoisotopic mass
- 349.00299389
Names & identifiers
- Preferred name
- Phosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-2-benzothiazolinone
- IUPAC
- 3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzothiazol-2-one
Names & synonyms
Hercules 7846-DBRN 11419163759-95-3ENT 25,873AI3-25938S-((2-Benzothiazolylthio)methyl) O,O-diethyl phosphorodithioatePhosphorodithioic acid, S-((2-benzothiazolylthio)methyl) O,O-diethyl esterPhosphorodithioic acid, O,O-diethyl ester, S-ester with 3-(mercaptomethyl)-2-benzothiazolinonePhosphorodithioic acid, O,O-diethyl S-((2-oxo-3(2H)-benzothiazolyl)methyl) esterRefChem:371098o,o-diethyl s-[(2-oxo-1,3-benzothiazol-3(2h)-yl)methyl] phosphorodithioateDTXSID50958643
Database identifiers
- CAS
3759-95-3- PubChem CID
- 77369
- DTXSID
DTXSID50958643
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 386
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Related reactions
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Compound notes
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