5-(4-chlorophenyl)-1-(2-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 240918
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: n1(c(cnc1S)c1ccc(cc1)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)ncc1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H13ClN2OS/c1-20-15-5-3-2-4-13(15)19-14(10-18-16(19)21)11-6-8-12(17)9-7-11/h2-10H,1H3,(H,18,21)
• InChIKey: YYLYVXLIENWSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363464
• PubChem SID: 164296828
• PubChem CID: 4961574

CALCULATED PROPERTIES

• Acid pKa: 7.788028
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.906701
• LogD (pH = 7.4): 3.8256352
• Log P: 3.9706
• Molar Refractivity: 97.7712 cm^3
• Polarizability: 35.825016 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.505

Product Information

• Purity: 95%