Phosphorothioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) ester
Basic information
- CAS
38090-98-1- Standard SMILES
CCOP(=O)(OCC)SCc1nnc(SCC)s1- InChIKey
AVXFURUVRXWQDS-UHFFFAOYSA-N- Molecular formula
- C9H17N2O3PS3
- Average molar mass
- 328.4 g/mol
- Monoisotopic mass
- 328.01389293
Names & identifiers
- Preferred name
- Phosphorothioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) ester
- IUPAC
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethylsulfanyl-1,3,4-thiadiazole
- English name
- 2-(diethoxyphosphorylsulfanylmethyl)-5-ethylsulfanyl-1,3,4-thiadiazole
- Molecular formula
- C9H17N2O3PS3
- Molecular weight
- 328.41
Names & synonyms
BRN 100723738090-98-1Phosphorothioic acid, O,O-diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) esterDTXSID10191498O,O-Diethyl S-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)methyl) phosphorothioateRefChem:371306DTXCID20113989o,o-diethyl s-{[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]methyl} phosphorothioate2-(diethoxyphosphorylsulfanylmethyl)-5-ethylsulfanyl-1,3,4-thiadiazolePhosphorothioic acid, O,O-diethyl S-[[5-(ethylthio)-1,3,4-thiadiazol-2-yl]methyl] ester
Database identifiers
- CAS
38090-98-1- PubChem CID
- 217084
- DTXSID
DTXSID10191498
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 140 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 276
Physicochemical properties
- Boiling point
- 429.6 · 429.6±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- -0.87 · -0.87±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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