1-methylpiperidine-4-thiol

• ChemBase ID: 256330
• Molecular Formular: C6H13NS
• Molecular Mass: 131.23912
• Monoisotopic Mass: 131.07687042
• SMILES: N1(CCC(CC1)S)C
• Canonical SMILES: CN1CCC(CC1)S
• InChI: InChI=1S/C6H13NS/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
• InChIKey: TXVSXWOWWHALFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidine-4-thiol
• IUPAC Traditional name: 1-methylpiperidine-4-thiol
• Synonyms: 1-methylpiperidine-4-thiol

Database IDs

• MDL Number: MFCD10686852
• PubChem SID: 164312240
• PubChem CID: 14180391

CALCULATED PROPERTIES

• Acid pKa: 10.120563
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6360388
• LogD (pH = 7.4): -1.1515712
• Log P: 0.35465738
• Molar Refractivity: 39.7902 cm^3
• Polarizability: 15.643968 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%