Basic information
- CAS
67032-54-6- Standard SMILES
CCCCSc1ccc(C(=O)OCCN2CCCCC2)cc1- InChIKey
ZKGKEEWMRXLJRV-UHFFFAOYSA-N- Molecular formula
- C18H27NO2S
- Average molar mass
- 321.5 g/mol
- Monoisotopic mass
- 321.17625028
Names & identifiers
- Preferred name
- Benzoic acid, p-(butylthio)-, 2-piperidinoethyl ester
- IUPAC
- 2-piperidin-1-ylethyl 4-butylsulfanylbenzoate
- English name
- 2-Piperidinoethyl=p-(butylthio)benzoate
- Molecular formula
- C18H27NO2S
- Molecular weight
- 321.48
Names & synonyms
beta-Piperidinoethyl m-butylthiobenzoateBENZOIC ACID, p-(BUTYLTHIO)-, 2-PIPERIDINOETHYL ESTERp-(Butylthio)benzoic acid 2-piperidinoethyl ester67032-54-6DTXSID40217317RefChem:327840DTXCID401398082-(piperidin-1-yl)ethyl 4-(butylsulfanyl)benzoate2-Piperidinoethyl=p-(butylthio)benzoateBenzoic acid, 4-(butylthio)-, 2-(1-piperidinyl)ethyl ester
Database identifiers
- CAS
67032-54-6- PubChem CID
- 49047
- DTXSID
DTXSID40217317- Nikkaji
- J73.911A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 54.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 310
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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