Phosphonodithioic acid, methyl-, O-methyl ester, S-ester with 3-(mercaptomethyl)oxazolo(4,5-b)pyridin-2(3H)-one

HCID 215366

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Basic information

CAS: 35614-25-6
Standard SMILES: COP(C)(=S)SCn1c(=O)oc2cccnc21
InChIKey: SGKNOBDPUKGLPA-UHFFFAOYSA-N
Molecular formula: C9H11N2O3PS2
Average molar mass: 290.3 g/mol
Monoisotopic mass: 289.99487156

Names & identifiers

Preferred name: Phosphonodithioic acid, methyl-, O-methyl ester, S-ester with 3-(mercaptomethyl)oxazolo(4,5-b)pyridin-2(3H)-one
IUPAC: 3-[[methoxy(methyl)phosphinothioyl]sulfanylmethyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

Names & synonyms

BRN 100340935614-25-6O-Methyl S-(oxazolo(4,5-b)pyridin-2(3H)-on-3-ylmethyl) dithiomethylphosphonateMethandithiophosphonsaeure O-methyl-S-((oxazolo(4,5-b)pyridin-2(3H)-on-3-yl)methyl) esterPhosphonodithioic acid, methyl-, O-methyl ester, S-ester with 3-(mercaptomethyl)oxazolo(4,5-b)pyridin-2(3H)-oneRefChem:370692o-methyl s-[(2-oxo[1,3]oxazolo[4,5-b]pyridin-3(2h)-yl)methyl] methylphosphonodithioateDTXSID70956989

Database identifiers

CAS: 35614-25-6
PubChem CID: 215366
DTXSID: DTXSID70956989

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 109 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 355

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