4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 306812
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: N1CCC(Sc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCNCC1
• InChI: InChI=1S/C12H17NS/c1-10-2-4-11(5-3-10)14-12-6-8-13-9-7-12/h2-5,12-13H,6-9H2,1H3
• InChIKey: IPIKINKOVYQXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 101768-80-3
• MDL Number: MFCD07368310

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6667708
• LogD (pH = 7.4): 0.05204436
• Log P: 2.5510867
• Molar Refractivity: 64.1129 cm^3
• Polarizability: 25.181847 Å^3
• Polar Surface Area: 12.03 Å^2