1-benzyl-1H-imidazole-2-thiol

• ChemBase ID: 115485
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: c1(n(ccn1)Cc1ccccc1)S
• Canonical SMILES: Sc1nccn1Cc1ccccc1
• InChI: InChI=1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
• InChIKey: AOCFYLGZVCPZML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-benzylimidazole-2-thiol
• Synonyms: 1-benzyl-1H-imidazole-2-thiol

Database IDs

• CAS Number: 23269-10-5
• MDL Number: MFCD00090236
• PubChem SID: 162100367
• PubChem CID: 667838

CALCULATED PROPERTIES

• Acid pKa: 8.156314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.362175
• LogD (pH = 7.4): 2.5092318
• Log P: 2.580382
• Molar Refractivity: 56.0052 cm^3
• Polarizability: 21.567122 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Partition Coefficient: 2.676
• Hydrophobicity(logP): 2.588

Product Information

• Purity: 95%; 95+%