4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase ID: 306813
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: S(c1cc(ccc1)C)C1CCNCC1
• Canonical SMILES: Cc1cccc(c1)SC1CCNCC1
• InChI: InChI=1S/C12H17NS/c1-10-3-2-4-12(9-10)14-11-5-7-13-8-6-11/h2-4,9,11,13H,5-8H2,1H3
• InChIKey: YQBDIWRBPACVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC Traditional name: 4-[(3-methylphenyl)sulfanyl]piperidine
• Synonyms: 4-[(3-methylphenyl)thio]piperidine

Database IDs

• CAS Number: 882863-88-9
• MDL Number: MFCD09055244

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6666885
• LogD (pH = 7.4): 0.05328607
• Log P: 2.5510867
• Molar Refractivity: 64.1129 cm^3
• Polarizability: 25.182867 Å^3
• Polar Surface Area: 12.03 Å^2