BENZOIC ACID, o-(PROPYLTHIO)-, 2-PIPERIDINOETHYL ESTER
Basic information
- CAS
67031-81-6- Standard SMILES
CCCSc1ccccc1C(=O)OCCN1CCCCC1- InChIKey
LJNJUZILCGGEAC-UHFFFAOYSA-N- Molecular formula
- C17H25NO2S
- Average molar mass
- 307.5 g/mol
- Monoisotopic mass
- 307.16060021
Names & identifiers
- Preferred name
- BENZOIC ACID, o-(PROPYLTHIO)-, 2-PIPERIDINOETHYL ESTER
- IUPAC
- 2-piperidin-1-ylethyl 2-propylsulfanylbenzoate
- English name
- 2-Piperidinoethyl=o-(propylthio)benzoate
- Molecular formula
- C17H25NO2S
- Molecular weight
- 307.45
Names & synonyms
BENZOIC ACID, o-(PROPYLTHIO)-, 2-PIPERIDINOETHYL ESTER67031-81-6o-(Propylthio)benzoic acid 2-piperidinoethyl esterBRN 0222854beta-Piperidinoethyl o-propylthiobenzoate2-(piperidin-1-yl)ethyl 2-(propylsulfanyl)benzoateDTXSID302173062-Piperidinoethyl=o-(propylthio)benzoateBenzoic acid, 2-(propylthio)-, 2-(1-piperidinyl)ethyl ester
Database identifiers
- CAS
67031-81-6- PubChem CID
- 48942
- DTXSID
DTXSID30217306- Nikkaji
- J83.511K
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
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Compound notes
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