1-cyclohexyl-1H-imidazole-2-thiol

• ChemBase ID: 116686
• Molecular Formular: C9H14N2S
• Molecular Mass: 182.28586
• Monoisotopic Mass: 182.08776946
• SMILES: c1(n(ccn1)C1CCCCC1)S
• Canonical SMILES: Sc1nccn1C1CCCCC1
• InChI: InChI=1S/C9H14N2S/c12-9-10-6-7-11(9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,10,12)
• InChIKey: OUOCKULYVNFTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-cyclohexylimidazole-2-thiol
• Synonyms: 1-cyclohexyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 64038-58-0
• MDL Number: MFCD01721334
• PubChem SID: 162101728
• PubChem CID: 3035127

CALCULATED PROPERTIES

• Acid pKa: 8.251722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4333928
• LogD (pH = 7.4): 2.59638
• Log P: 2.6551795
• Molar Refractivity: 52.4068 cm^3
• Polarizability: 20.442604 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.867

Product Information

• Purity: 95+%