Basic information
- CAS
5823-20-1- Standard SMILES
CCOP(=S)(OCC)SC(C#N)c1ccccc1- InChIKey
YUANLZKNZVUHDR-UHFFFAOYSA-N- Molecular formula
- C12H16NO2PS2
- Average molar mass
- 301.4 g/mol
- Monoisotopic mass
- 301.0360081
Names & identifiers
- Preferred name
- Phosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl ester
- IUPAC
- 2-diethoxyphosphinothioylsulfanyl-2-phenylacetonitrile
- English name
- Phosphorodithioic acid S-(α-cyanobenzyl)O,O-diethyl ester
- Molecular formula
- C12H16NO2PS2
- Molecular weight
- 301.36
Names & synonyms
Bayer 19641ENT 23,446BRN 26591715823-20-1O,O-Diethyl S-(alpha-cyanobenzyl)phosphorodithioatePhosphorodithioic acid, S-alpha-cyanobenzyl O,O-diethyl esterPhosphorodithioic acid, S-(cyanophenylmethyl) O,O-diethyl esterAcetonitrile, mercaptophenyl-, S-ester with O,O-diethyl phosphorodithioatePhosphorodithioic acid, O,O-diethyl ester, S-ester with mercaptophenyl acetonitrileRefChem:371211Phosphorodithioic acid, O,O-diethyl ester, S-ester with mercaptophenyl acetonitrile (8CI)Phosphorodithioic acid, S-(cyanophenylmethyl) O,O-diethyl ester (9CI)
Show more names
ENT-23446Bayer-19641Phosphorodithioic acid S-(α-cyanobenzyl)O,O-diethyl ester
DTXSID50973790Phosphorodithioic acid S-(alpha-cyanobenzyl)O,O-diethyl esterS-Cyano(phenyl)methyl O,O-diethyl phosphorodithioateS-[Cyano(phenyl)methyl] O,O-diethyl phosphorodithioate
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 99.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 326
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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