cyclopentylmethanethiol

• ChemBase ID: 269378
• Molecular Formular: C6H12S
• Molecular Mass: 116.22448
• Monoisotopic Mass: 116.06597138
• SMILES: SCC1CCCC1
• Canonical SMILES: SCC1CCCC1
• InChI: InChI=1S/C6H12S/c7-5-6-3-1-2-4-6/h6-7H,1-5H2
• InChIKey: HBLUJTHFXFVJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentylmethanethiol
• IUPAC Traditional name: cyclopentylmethanethiol
• Synonyms: cyclopentylmethanethiol

Database IDs

• MDL Number: MFCD14651188
• PubChem SID: 164325288
• PubChem CID: 260914

CALCULATED PROPERTIES

• Acid pKa: 10.17267
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.4024985
• LogD (pH = 7.4): 2.4018273
• Log P: 2.4025068
• Molar Refractivity: 35.4339 cm^3
• Polarizability: 14.12091 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.737

Product Information

• Purity: 95%