Basic information
- CAS
67049-45-0- Standard SMILES
CCSc1cccc(C(=O)OCCN2CCCCC2)c1- InChIKey
XSGPCOQDFQBOGT-UHFFFAOYSA-N- Molecular formula
- C16H23NO2S
- Average molar mass
- 293.4 g/mol
- Monoisotopic mass
- 293.14495015
Names & identifiers
- Preferred name
- Benzoic acid, m-(ethylthio)-, 2-piperidinoethyl ester
- IUPAC
- 2-piperidin-1-ylethyl 3-ethylsulfanylbenzoate
- English name
- 2-Piperidinoethyl=m-(ethylthio)benzoate
- Molecular formula
- C16H23NO2S
- Molecular weight
- 293.42
Names & synonyms
beta-Piperidinoethyl m-ethylthiobenzoateBRN 0216708BENZOIC ACID, m-(ETHYLTHIO)-, 2-PIPERIDINOETHYL ESTERm-(Ethylthio)benzoic acid 2-piperidinoethyl ester67049-45-0DTXSID502173284-20-00-00427 (Beilstein Handbook Reference)RefChem:327728DTXCID501398192-(piperidin-1-yl)ethyl 3-(ethylsulfanyl)benzoate2-Piperidinoethyl=m-(ethylthio)benzoateBenzoic acid, 3-(ethylthio)-, 2-(1-piperidinyl)ethyl ester
Database identifiers
- CAS
67049-45-0- PubChem CID
- 49059
- DTXSID
DTXSID50217328- Nikkaji
- J83.408D
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 292
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…