Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester
Basic information
- CAS
101888-46-4- Standard SMILES
CCOC(=O)C1(c2ccccc2)CCN(CCSCC)CC1- InChIKey
XYDWMDUXTKQWRR-UHFFFAOYSA-N- Molecular formula
- C18H27NO2S
- Average molar mass
- 321.5 g/mol
- Monoisotopic mass
- 321.17625028
Names & identifiers
- Preferred name
- Isonipecotic acid, 1-(2-(ethylthio)ethyl)-4-phenyl-, ethyl ester
- IUPAC
- ethyl 1-(2-ethylsulfanylethyl)-4-phenylpiperidine-4-carboxylate
Names & synonyms
TA 58BRN 0279252101888-46-4ISONIPECOTIC ACID, 1-(2-(ETHYLTHIO)ETHYL)-4-PHENYL-, ETHYL ESTER1-(2-(Ethylthio)ethyl)-4-phenylisonipecotic acid ethyl esterDTXSID001443124-22-00-01017 (Beilstein Handbook Reference)RefChem:349723DTXCID7066803ethyl 1-[2-(ethylsulfanyl)ethyl]-4-phenylpiperidine-4-carboxylate
Database identifiers
- CAS
101888-46-4- PubChem CID
- 59071
- DTXSID
DTXSID00144312
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 334
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…