4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 306814
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: S(c1c(C)cccc1)C1CCNCC1
• Canonical SMILES: Cc1ccccc1SC1CCNCC1
• InChI: InChI=1S/C12H17NS/c1-10-4-2-3-5-12(10)14-11-6-8-13-9-7-11/h2-5,11,13H,6-9H2,1H3
• InChIKey: WSWQZLSVTDGECY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09055245

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