Basic information
- CAS
332051-11-3- Standard SMILES
CC(C)OC(=O)CSC1=C(C#N)C(c2ccc(O)cc2)CC(=O)N1- InChIKey
WOCWALASTYRSJI-UHFFFAOYSA-N- Molecular formula
- C17H18N2O4S
- Average molar mass
- 346.4 g/mol
Names & identifiers
- Preferred name
- Isopropyl {[3-cyano-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
- IUPAC
- propan-2-yl 2-[[5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
- English name
- isopropyl {[3-cyano-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetate
- Molecular formula
- C17H18N2O4S
- Molecular weight
- 346.4
Names & synonyms
isopropyl {[3-cyano-4-(4-hydroxyphenyl)-6-oxo-1,4,5,6-tetrahydro-2-pyridinyl]sulfanyl}acetateOprea1_429109Oprea1_611657AKOS000526689propan-2-yl 2-[[5-cyano-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetateAE-848/37125085SR-01000321238SR-01000321238-1Acetic acid, 2-[[3-cyano-1,4,5,6-tetrahydro-4-(4-hydroxyphenyl)-6-oxo-2-pyridinyl]thio]-, 1-methylethyl ester
Database identifiers
- CAS
332051-11-3
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 125 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 570
Physicochemical properties
- Boiling point
- 581.9 · 581.9±50.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 9.84 · 9.84±0.30(Predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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