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

• ChemBase ID: 74726
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: S(C1CCCNC1)c1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)SC1CCCNC1.Cl
• InChI: InChI=1S/C12H17NOS.ClH/c1-14-10-4-6-11(7-5-10)15-12-3-2-8-13-9-12;/h4-7,12-13H,2-3,8-9H2,1H3;1H
• InChIKey: VJZBACVVBBQSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05863873
• PubChem SID: 162039644
• PubChem CID: 17749776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.91849744
• LogD (pH = 7.4): 0.14902973
• Log P: 2.259443
• Molar Refractivity: 65.3911 cm^3
• Polarizability: 25.903454 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true