5-(4-chlorophenyl)-1-(2,3-dichlorophenyl)-1H-imidazole-2-thiol

• ChemBase ID: 241166
• Molecular Formular: C15H9Cl3N2S
• Molecular Mass: 355.66936
• Monoisotopic Mass: 353.95520234
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cnc(n1c1cccc(c1Cl)Cl)S
• InChI: InChI=1S/C15H9Cl3N2S/c16-10-6-4-9(5-7-10)13-8-19-15(21)20(13)12-3-1-2-11(17)14(12)18/h1-8H,(H,19,21)
• InChIKey: OXLQRRPJQZGLMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-(2,3-dichlorophenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-(2,3-dichlorophenyl)imidazole-2-thiol
• Synonyms: 5-(4-chlorophenyl)-1-(2,3-dichlorophenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD06364478
• PubChem SID: 164297076
• PubChem CID: 4961591

CALCULATED PROPERTIES

• Acid pKa: 7.2099695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1883917
• LogD (pH = 7.4): 4.869779
• Log P: 5.2593
• Molar Refractivity: 100.9176 cm^3
• Polarizability: 37.04839 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.845

Product Information

• Purity: 95%