cyclohexylmethanethiol

• ChemBase ID: 265734
• Molecular Formular: C7H14S
• Molecular Mass: 130.25106
• Monoisotopic Mass: 130.08162145
• SMILES: SCC1CCCCC1
• Canonical SMILES: SCC1CCCCC1
• InChI: InChI=1S/C7H14S/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2
• InChIKey: FWBXAOOHHILPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexylmethanethiol
• IUPAC Traditional name: cyclohexylmethanethiol
• Synonyms: cyclohexylmethanethiol

Database IDs

• MDL Number: MFCD00040173
• PubChem SID: 164321644
• PubChem CID: 520209

CALCULATED PROPERTIES

• Acid pKa: 10.17267
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.847067
• LogD (pH = 7.4): 2.846396
• Log P: 2.8470757
• Molar Refractivity: 40.0349 cm^3
• Polarizability: 15.967126 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.296

Product Information

• Purity: 95%