3-[(methylsulfanyl)methyl]piperidine hydrochloride

• ChemBase ID: 55865
• Molecular Formular: C7H16ClNS
• Molecular Mass: 181.72664
• Monoisotopic Mass: 181.0691982
• SMILES: C1NCCCC1CSC.Cl
• Canonical SMILES: CSCC1CCCNC1.Cl
• InChI: InChI=1S/C7H15NS.ClH/c1-9-6-7-3-2-4-8-5-7;/h7-8H,2-6H2,1H3;1H
• InChIKey: FXYRYGYEBIUCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15202340
• PubChem SID: 162060628
• PubChem CID: 56773818

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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false