3-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 309657
• Molecular Formular: C7H15NS
• Molecular Mass: 145.2657
• Monoisotopic Mass: 145.09252049
• SMILES: N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCNC1
• InChI: InChI=1S/C7H15NS/c1-9-6-7-3-2-4-8-5-7/h7-8H,2-6H2,1H3
• InChIKey: XFEURNJWWUGWNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 3-[(methylsulfanyl)methyl]piperidine
• Synonyms: 3-[(methylthio)methyl]piperidine

Database IDs

• MDL Number: MFCD16074732

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.9622285
• LogD (pH = 7.4): -1.4184643
• Log P: 1.2657171
• Molar Refractivity: 43.8165 cm^3
• Polarizability: 17.49304 Å^3
• Polar Surface Area: 12.03 Å^2