3-(phenylsulfanyl)piperidine hydrochloride

• ChemBase ID: 74643
• Molecular Formular: C11H16ClNS
• Molecular Mass: 229.76944
• Monoisotopic Mass: 229.0691982
• SMILES: S(c1ccccc1)C1CCCNC1.Cl
• Canonical SMILES: C1CCC(CN1)Sc1ccccc1.Cl
• InChI: InChI=1S/C11H15NS.ClH/c1-2-5-10(6-3-1)13-11-7-4-8-12-9-11;/h1-3,5-6,11-12H,4,7-9H2;1H
• InChIKey: ZZOYNVJLEFAJHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(phenylsulfanyl)piperidine hydrochloride
• Synonyms: 3-Phenylsulphanylpiperidine hydrochloride

Database IDs

• MDL Number: MFCD05863872
• PubChem SID: 162039562
• PubChem CID: 17749775

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.758185
• LogD (pH = 7.4): 0.32410023
• Log P: 2.4171145
• Molar Refractivity: 58.9279 cm^3
• Polarizability: 23.416967 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true