1-cyclopentyl-1H-imidazole-2-thiol

• ChemBase ID: 116693
• Molecular Formular: C8H12N2S
• Molecular Mass: 168.25928
• Monoisotopic Mass: 168.07211939
• SMILES: c1(n(ccn1)C1CCCC1)S
• Canonical SMILES: Sc1nccn1C1CCCC1
• InChI: InChI=1S/C8H12N2S/c11-8-9-5-6-10(8)7-3-1-2-4-7/h5-7H,1-4H2,(H,9,11)
• InChIKey: VDALIJNEOCIQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-cyclopentylimidazole-2-thiol
• Synonyms: 1-cyclopentyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11201079
• PubChem SID: 162101037
• PubChem CID: 29062795

CALCULATED PROPERTIES

• Acid pKa: 8.182942
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9886969
• LogD (pH = 7.4): 2.1430817
• Log P: 2.2106109
• Molar Refractivity: 47.8058 cm^3
• Polarizability: 18.600485 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.425

Product Information

• Purity: 95+%