2-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine hydrochloride

• ChemBase ID: 124875
• Molecular Formular: C13H19Cl2NS
• Molecular Mass: 292.26766
• Monoisotopic Mass: 291.06152597
• SMILES: N1C(CCSc2ccc(Cl)cc2)CCCC1.Cl
• Canonical SMILES: Clc1ccc(cc1)SCCC1CCCCN1.Cl
• InChI: InChI=1S/C13H18ClNS.ClH/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12;/h4-7,12,15H,1-3,8-10H2;1H
• InChIKey: NWBPHVBAKSEFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 2-{2-[(4-chlorophenyl)sulfanyl]ethyl}piperidine hydrochloride
• Synonyms: 2-(2-((4-chlorophenyl)thio)ethyl)piperidine hydrochloride

Database IDs

• PubChem SID: 162219228
• PubChem CID: 22693750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.4779924
• LogD (pH = 7.4): 0.988392
• Log P: 3.7074192
• Molar Refractivity: 73.0729 cm^3
• Polarizability: 28.924423 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl