3-[(4-chlorophenyl)sulfanyl]piperidine hydrochloride

• ChemBase ID: 74732
• Molecular Formular: C11H15Cl2NS
• Molecular Mass: 264.2145
• Monoisotopic Mass: 263.03022585
• SMILES: S(c1ccc(cc1)Cl)C1CCCNC1.Cl
• Canonical SMILES: Clc1ccc(cc1)SC1CCCNC1.Cl
• InChI: InChI=1S/C11H14ClNS.ClH/c12-9-3-5-10(6-4-9)14-11-2-1-7-13-8-11;/h3-6,11,13H,1-2,7-8H2;1H
• InChIKey: MEZAHTQYKALDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfanyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfanyl]piperidine hydrochloride
• Synonyms: 3-(4-Chlorophenylsulphanyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD05863874
• PubChem SID: 162039650
• PubChem CID: 17749778

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.15329969
• LogD (pH = 7.4): 0.9335593
• Log P: 3.0211592
• Molar Refractivity: 63.7327 cm^3
• Polarizability: 25.237877 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true