Phosphorothioic acid, O,O-diethyl S-((5-ethoxy-1,3,4-thiadiazol-2-yl)methyl) ester
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Basic information
- CAS
38090-88-9- Standard SMILES
CCOc1nnc(CSP(=O)(OCC)OCC)s1- InChIKey
PESQNDIKVABNCH-UHFFFAOYSA-N- Molecular formula
- C9H17N2O4PS2
- Average molar mass
- 312.4 g/mol
- Monoisotopic mass
- 312.03673637
Names & identifiers
- Preferred name
- Phosphorothioic acid, O,O-diethyl S-((5-ethoxy-1,3,4-thiadiazol-2-yl)methyl) ester
- IUPAC
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazole
- English name
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazole
- Molecular formula
- C9H17N2O4PS2
- Molecular weight
- 312.35
Names & synonyms
BRN 100707838090-88-9Phosphorothioic acid, O,O-diethyl S-((5-ethoxy-1,3,4-thiadiazol-2-yl)methyl) esterDTXSID70191494O,O-Diethyl S-((5-ethoxy-1,3,4-thiadiazol-2-yl)methyl) phosphorothioateRefChem:371308DTXCID80113985s-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl] o,o-diethyl phosphorothioate2-(diethoxyphosphorylsulfanylmethyl)-5-ethoxy-1,3,4-thiadiazolePhosphorothioic acid, S-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl] O,O-diethyl ester
Database identifiers
- CAS
38090-88-9- PubChem CID
- 217074
- DTXSID
DTXSID70191494
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Boiling point
- 391 · 391.0±52.0 °C(Predicted)
- Density
- 1.306 · 1.306±0.06 g/cm3(Predicted)
- pka
- 0.48 · 0.48±0.10(Predicted)
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Compound notes
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