Basic information
- CAS
67012-87-7- Standard SMILES
CCC=CCC1C(=O)C(Sc2ccccn2)CC1CC(=O)OC- InChIKey
JFFSAFYWLCFQQA-UHFFFAOYSA-N- Molecular formula
- C18H23NO3S
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.13986477
Names & identifiers
- Preferred name
- Methyl 2-(3-oxo-2-pent-2-enyl-4-pyridin-2-ylsulfanylcyclopentyl)acetate
- IUPAC
- methyl 2-(3-oxo-2-pent-2-enyl-4-pyridin-2-ylsulfanylcyclopentyl)acetate
- English name
- 3-Oxo-2-(2-pentenyl)-4-(2-pyridinylthio)cyclopentane-1-acetic acid methyl ester
- Molecular formula
- C18H23NO3S
- Molecular weight
- 333.45
Names & synonyms
3-Oxo-2-(2-pentenyl)-4-(2-pyridinylthio)cyclopentane-1-acetic acid methyl ester
Database identifiers
- CAS
67012-87-7- PubChem CID
- 131883118
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 81.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 465.029 · 465.029±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.165 · 1.165±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.243 · 3.243±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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