1-[(4-chlorophenyl)methyl]-1H-imidazole-2-thiol

• ChemBase ID: 116691
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: c1(n(ccn1)Cc1ccc(Cl)cc1)S
• Canonical SMILES: Clc1ccc(cc1)Cn1ccnc1S
• InChI: InChI=1S/C10H9ClN2S/c11-9-3-1-8(2-4-9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
• InChIKey: VCGVPCBVKFXEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]imidazole-2-thiol
• Synonyms: 1-(4-chlorobenzyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11201013
• PubChem SID: 162101799
• PubChem CID: 15124062

CALCULATED PROPERTIES

• Acid pKa: 7.541429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9633346
• LogD (pH = 7.4): 2.9550433
• Log P: 3.1844268
• Molar Refractivity: 60.81 cm^3
• Polarizability: 23.41984 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.268

Product Information

• Purity: 95+%