Basic information
- CAS
67031-80-5- Standard SMILES
CCCSc1cccc(C(=O)OCCN2CCCCC2)c1- InChIKey
PEHIRBVKWKSOOU-UHFFFAOYSA-N- Molecular formula
- C17H25NO2S
- Average molar mass
- 307.5 g/mol
- Monoisotopic mass
- 307.16060021
Names & identifiers
- Preferred name
- BENZOIC ACID, m-(PROPYLTHIO)-, 2-PIPERIDINOETHYL ESTER
- IUPAC
- 2-piperidin-1-ylethyl 3-propylsulfanylbenzoate
- English name
- 2-Piperidinoethyl=m-(propylthio)benzoate
- Molecular formula
- C17H25NO2S
- Molecular weight
- 307.45
Names & synonyms
BENZOIC ACID, m-(PROPYLTHIO)-, 2-PIPERIDINOETHYL ESTER67031-80-5m-(Propylthio)benzoic acid 2-piperidinoethyl esterBRN 0238585beta-Piperidinoethyl m-propylthiobenzoate2-(piperidin-1-yl)ethyl 3-(propylsulfanyl)benzoateDTXSID702173052-Piperidinoethyl=m-(propylthio)benzoateBenzoic acid, 3-(propylthio)-, 2-(1-piperidinyl)ethyl ester
Database identifiers
- CAS
67031-80-5- PubChem CID
- 48941
- DTXSID
DTXSID70217305- Nikkaji
- J83.510B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 305
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…