O-ethyl 3-ethoxy-1H-pyrazole-4-carbothioate
Basic information
- CAS
119224-91-8- Standard SMILES
CCOC(=S)c1c[nH]nc1OCC- InChIKey
DMAPXISQMTUBIK-UHFFFAOYSA-N- Molecular formula
- C8H12N2O2S
- Average molar mass
- 200.26 g/mol
Names & identifiers
- Preferred name
- O-ethyl 3-ethoxy-1H-pyrazole-4-carbothioate
- IUPAC
- O-ethyl 5-ethoxy-1H-pyrazole-4-carbothioate
- English name
- 1H-Pyrazole-4-carbothioicacid,3-ethoxy-,O-ethylester(9CI)
- Molecular formula
- C8H12N2O2S
- Molecular weight
- 200.26
Names & synonyms
119224-91-8O-ethyl 3-ethoxy-1H-pyrazole-4-carbothioateO-ethyl 5-ethoxy-1H-pyrazole-4-carbothioate1H-Pyrazole-4-carbothioicacid,3-ethoxy-,O-ethylester(9CI)1H-Pyrazole-4-carbothioic acid, 3-ethoxy-, O-ethyl ester
Database identifiers
- CAS
119224-91-8
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Melting point
- 109 · 109-113 °C
- Boiling point
- 352.7 · 352.7±52.0 °C(Predicted)
- Density
- 1.222 · 1.222±0.06 g/cm3(Predicted)
- pka
- 10.16 · 10.16±0.50(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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