Phosphorothioic acid, O,O-diethyl S-((5-ethyl-1,3,4-oxadiazol-2-yl)methyl) ester
Basic information
- CAS
37934-14-8- Standard SMILES
CCOP(=O)(OCC)SCc1nnc(CC)o1- InChIKey
CKIZKDIGAAGIME-UHFFFAOYSA-N- Molecular formula
- C9H17N2O4PS
- Average molar mass
- 280.28 g/mol
- Monoisotopic mass
- 280.0646652
Names & identifiers
- Preferred name
- Phosphorothioic acid, O,O-diethyl S-((5-ethyl-1,3,4-oxadiazol-2-yl)methyl) ester
- IUPAC
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethyl-1,3,4-oxadiazole
- English name
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethyl-1,3,4-oxadiazole
- Molecular formula
- C9H17N2O4PS
- Molecular weight
- 280.28
Names & synonyms
BRN 100110537934-14-8Phosphorothioic acid, O,O-diethyl S-((5-ethyl-1,3,4-oxadiazol-2-yl)methyl) esterDTXSID80191364O,O-Diethyl S-((5-ethyl-1,3,4-oxadiazol-2-yl)methyl) phosphorothioateo,o-diethyl s-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl] phosphorothioateRefChem:371309DTXCID901138552-(diethoxyphosphorylsulfanylmethyl)-5-ethyl-1,3,4-oxadiazolePhosphorothioic acid, O,O-diethyl S-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl] ester
Database identifiers
- CAS
37934-14-8- PubChem CID
- 216962
- DTXSID
DTXSID80191364
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 259
Physicochemical properties
- Boiling point
- 366.6 · 366.6±52.0 °C(Predicted)
- Density
- 1.247 · 1.247±0.06 g/cm3(Predicted)
- pka
- -4.26 · -4.26±0.32(Predicted)
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