Phosphorodithioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) ester

HCID 217082

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Basic information

CAS: 38090-96-9
Standard SMILES: CCOP(=S)(OCC)SCc1nnc(SCC)s1
InChIKey: OBUPJZIXDXHNGV-UHFFFAOYSA-N
Molecular formula: C9H17N2O2PS4
Average molar mass: 344.5 g/mol
Monoisotopic mass: 343.99104948

Names & identifiers

Preferred name: Phosphorodithioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) ester
IUPAC: diethoxy-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-sulfanylidene-λ5-phosphane

Names & synonyms

BRN 1007439Phosphorodithioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) ester38090-96-9DTXSID90191496O,O-Diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) phosphorodithioateRefChem:371115DTXCID00113987o,o-diethyl s-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]methyl} phosphorodithioate

Database identifiers

CAS: 38090-96-9
PubChem CID: 217082
DTXSID: DTXSID90191496

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 155 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 9
Heavy atoms: 18
Formal charge: 0
Complexity: 275

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