1-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 81228
• Molecular Formular: C7H15NS
• Molecular Mass: 145.2657
• Monoisotopic Mass: 145.09252049
• SMILES: N1(CSC)CCCCC1
• Canonical SMILES: CSCN1CCCCC1
• InChI: InChI=1S/C7H15NS/c1-9-7-8-5-3-2-4-6-8/h2-7H2,1H3
• InChIKey: WBGBLGWWFQCJAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-[(methylthio)methyl]piperidine

Database IDs

• MDL Number: MFCD00053942
• PubChem SID: 162068347
• PubChem CID: 2777089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.41516674
• LogD (pH = 7.4): 1.2815342
• Log P: 1.7379472
• Molar Refractivity: 44.1967 cm^3
• Polarizability: 17.498066 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true