1-cyclohexylethane-1-thiol

• ChemBase ID: 269479
• Molecular Formular: C8H16S
• Molecular Mass: 144.27764
• Monoisotopic Mass: 144.09727151
• SMILES: C(C1CCCCC1)(S)C
• Canonical SMILES: CC(C1CCCCC1)S
• InChI: InChI=1S/C8H16S/c1-7(9)8-5-3-2-4-6-8/h7-9H,2-6H2,1H3
• InChIKey: ZXQYPARNFOKKKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylethane-1-thiol
• IUPAC Traditional name: 1-cyclohexylethanethiol
• Synonyms: 1-cyclohexylethane-1-thiol

Database IDs

• MDL Number: MFCD12065568
• PubChem SID: 164325389
• PubChem CID: 18994009

CALCULATED PROPERTIES

• Acid pKa: 10.066668
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.1598618
• LogD (pH = 7.4): 3.1590054
• Log P: 3.1598728
• Molar Refractivity: 44.5029 cm^3
• Polarizability: 17.814545 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.605

Product Information

• Purity: 95%