1-(3-chlorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116586
• Molecular Formular: C9H7ClN2S
• Molecular Mass: 210.68328
• Monoisotopic Mass: 210.00184691
• SMILES: n1(c(ncc1)S)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C9H7ClN2S/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,(H,11,13)
• InChIKey: QEXPSALLWMDPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-chlorophenyl)imidazole-2-thiol
• Synonyms: 1-(3-chlorophenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 30192-81-5
• MDL Number: MFCD00060480; MFCD06382008
• PubChem SID: 162101581
• PubChem CID: 2757790

CALCULATED PROPERTIES

• Acid pKa: 7.5297728
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6399205
• LogD (pH = 7.4): 2.5400994
• Log P: 2.7747
• Molar Refractivity: 66.2943 cm^3
• Polarizability: 22.337643 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Partition Coefficient: 3.171
• Hydrophobicity(logP): 3.437

Product Information

• Purity: 95%; 95+%