2-[2-(phenylsulfanyl)ethyl]piperidine hydrochloride

• ChemBase ID: 124874
• Molecular Formular: C13H20ClNS
• Molecular Mass: 257.8226
• Monoisotopic Mass: 257.10049833
• SMILES: N1C(CCSc2ccccc2)CCCC1.Cl
• Canonical SMILES: C1CCC(NC1)CCSc1ccccc1.Cl
• InChI: InChI=1S/C13H19NS.ClH/c1-2-7-13(8-3-1)15-11-9-12-6-4-5-10-14-12;/h1-3,7-8,12,14H,4-6,9-11H2;1H
• InChIKey: VOEKFKATLBMGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylsulfanyl)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 2-[2-(phenylsulfanyl)ethyl]piperidine hydrochloride
• Synonyms: 2-(2-(phenylthio)ethyl)piperidine hydrochloride

Database IDs

• PubChem SID: 162219227
• PubChem CID: 22693749

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12605616
• LogD (pH = 7.4): 0.38425252
• Log P: 3.1033745
• Molar Refractivity: 68.2681 cm^3
• Polarizability: 27.109913 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCL