1-cyclopropyl-1H-imidazole-2-thiol

• ChemBase ID: 252849
• Molecular Formular: C6H8N2S
• Molecular Mass: 140.20612
• Monoisotopic Mass: 140.04081927
• SMILES: n1(c(ncc1)S)C1CC1
• Canonical SMILES: Sc1nccn1C1CC1
• InChI: InChI=1S/C6H8N2S/c9-6-7-3-4-8(6)5-1-2-5/h3-5H,1-2H2,(H,7,9)
• InChIKey: ZSNHMPHCYUKIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-cyclopropylimidazole-2-thiol
• Synonyms: 1-cyclopropyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD08691182
• PubChem SID: 164308759
• PubChem CID: 16227462

CALCULATED PROPERTIES

• Acid pKa: 7.9956584
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0990971
• LogD (pH = 7.4): 1.2233347
• Log P: 1.3214736
• Molar Refractivity: 38.6038 cm^3
• Polarizability: 14.919442 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.014

Product Information

• Purity: 95%