Phosphorothioic acid, O-methyl O-(3-methyl-4-(methylthio)phenyl) ester

HCID 185099

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Basic information

CAS: 91266-78-3
Standard SMILES: COP(O)(=S)Oc1ccc(SC)c(C)c1
InChIKey: NLHSFEVAEQMFRL-UHFFFAOYSA-N
Molecular formula: C9H13O3PS2
Average molar mass: 264.3 g/mol
Monoisotopic mass: 264.00437362

Names & identifiers

Preferred name: Phosphorothioic acid, O-methyl O-(3-methyl-4-(methylthio)phenyl) ester
IUPAC: hydroxy-methoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-λ5-phosphane

Names & synonyms

91266-78-3Phosphorothioic acid, O-methyl O-(3-methyl-4-(methylthio)phenyl) esterDTXSID00919865O-methyl O-[3-methyl-4-(methylsulfanyl)phenyl] hydrogen phosphorothioate

Database identifiers

CAS: 91266-78-3
PubChem CID: 185099
DTXSID: DTXSID00919865

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 96.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 250

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