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

• ChemBase ID: 76272
• Molecular Formular: C12H18ClNOS
• Molecular Mass: 259.79542
• Monoisotopic Mass: 259.07976288
• SMILES: N1CCC(Sc2ccc(cc2)OC)CC1.Cl
• Canonical SMILES: COc1ccc(cc1)SC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NOS.ClH/c1-14-10-2-4-11(5-3-10)15-12-6-8-13-9-7-12;/h2-5,12-13H,6-9H2,1H3;1H
• InChIKey: MVVLRAGCWPJXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03840147
• PubChem SID: 162041179
• PubChem CID: 17998841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3379139
• LogD (pH = 7.4): -0.6198092
• Log P: 1.8799939
• Molar Refractivity: 65.5349 cm^3
• Polarizability: 25.903288 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true