1-[(phenylsulfanyl)methyl]piperidine

• ChemBase ID: 81238
• Molecular Formular: C12H17NS
• Molecular Mass: 207.33508
• Monoisotopic Mass: 207.10817055
• SMILES: N1(CSc2ccccc2)CCCCC1
• Canonical SMILES: C1CCN(CC1)CSc1ccccc1
• InChI: InChI=1S/C12H17NS/c1-3-7-12(8-4-1)14-11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
• InChIKey: OLIHYFZBYRSBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(phenylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[(phenylsulfanyl)methyl]piperidine
• Synonyms: 1-[(phenylthio)methyl]piperidine

Database IDs

• MDL Number: MFCD00039721
• PubChem SID: 162068357
• PubChem CID: 245710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7400367
• LogD (pH = 7.4): 3.005733
• Log P: 3.1158307
• Molar Refractivity: 64.1219 cm^3
• Polarizability: 25.265228 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true