piperidine-2-thione

• ChemBase ID: 285139
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C1(=S)NCCCC1
• Canonical SMILES: S=C1CCCCN1
• InChI: InChI=1S/C5H9NS/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7)
• InChIKey: GCVHYGRJLCAOGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-2-thione
• IUPAC Traditional name: 2-azahexanthione
• Synonyms: piperidine-2-thione

Database IDs

• MDL Number: MFCD00145123
• PubChem SID: 180670670
• PubChem CID: 3030637

CALCULATED PROPERTIES

• Acid pKa: 12.546617
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.7547909
• LogD (pH = 7.4): 0.75478816
• Log P: 0.75482893
• Molar Refractivity: 34.8498 cm^3
• Polarizability: 13.795557 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%