4-cyclohexylbenzene-1-thiol

• ChemBase ID: 88325
• Molecular Formular: C12H16S
• Molecular Mass: 192.32044
• Monoisotopic Mass: 192.09727151
• SMILES: Sc1ccc(cc1)C1CCCCC1
• Canonical SMILES: Sc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C12H16S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10,13H,1-5H2
• InChIKey: JZDKCKQNXZYFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexylbenzene-1-thiol
• IUPAC Traditional name: 4-cyclohexylbenzenethiol
• Synonyms: 4-Cyclohexylbenzenethiol; 4-Cyclohexylthiophenol; 4-cyclohexylbenzene-1-thiol

Database IDs

• CAS Number: 18325-50-3
• MDL Number: MFCD00068897
• PubChem SID: 162075298
• PubChem CID: 12455966

CALCULATED PROPERTIES

• Log P: 4.1814423
• Molar Refractivity: 60.2594 cm^3
• Polarizability: 23.659273 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.7702656
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1596103
• LogD (pH = 7.4): 3.5245652

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.155

Safety Information

• Storage Warning: Irritant/Stench/Keep Cold/Store under Argon

Product Information

• Purity: 95%