3-(Dimethoxyphosphinothioylsulfanylmethyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-one

HCID 25987

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Basic information

CAS: 13432-51-4
Standard SMILES: COP(=S)(OC)SCn1nc(SC)sc1=O
InChIKey: HBFLAVVNCUSOIV-UHFFFAOYSA-N
Molecular formula: C6H11N2O3PS4
Average molar mass: 318.4 g/mol
Monoisotopic mass: 317.93901391

Names & identifiers

Preferred name: 3-(Dimethoxyphosphinothioylsulfanylmethyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-one
IUPAC: 3-(dimethoxyphosphinothioylsulfanylmethyl)-5-methylsulfanyl-1,3,4-thiadiazol-2-one

Names & synonyms

13432-51-4GS 13002O,O-Dimethyl S-((5-(methylthio)-2-oxo-1,3,4-thiadiazol-3(2H)-yl)methyl) phosphorodithioateDTXSID70158643O,O-dimethyl S-{[5-(methylsulfanyl)-2-oxo-1,3,4-thiadiazol-3(2H)-yl]methyl} phosphorodithioate

Database identifiers

CAS: 13432-51-4
PubChem CID: 25987
DTXSID: DTXSID70158643
Nikkaji: J1.564.512A

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 159 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 16
Formal charge: 0
Complexity: 343

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