4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride

• ChemBase ID: 143980
• Molecular Formular: C12H18ClNS
• Molecular Mass: 243.79602
• Monoisotopic Mass: 243.08484826
• SMILES: Cc1ccccc1SC1CCNCC1.Cl
• Canonical SMILES: Cc1ccccc1SC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NS.ClH/c1-10-4-2-3-5-12(10)14-11-6-8-13-9-7-11;/h2-5,11,13H,6-9H2,1H3;1H
• InChIKey: TWUXYIMKXVBBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride
• Synonyms: 4-[(2-Methylphenyl)thio]piperidine hydrochloride

Database IDs

• MDL Number: MFCD13193779
• PubChem SID: 162238197
• PubChem CID: 47000645

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6667155
• LogD (pH = 7.4): 0.05287887
• Log P: 2.5510867
• Molar Refractivity: 64.1129 cm^3
• Polarizability: 25.18312 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H18ClNS

DETAILS

Sigma Aldrich - CBR00773

Other Notes
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Legal Information
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