1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole

• ChemBase ID: 796901
• Molecular Formular: C18H15Cl3N2S
• Molecular Mass: 397.7491
• Monoisotopic Mass: 396.00215253
• SMILES: n1(cncc1)CC(c1c(cc(cc1)Cl)Cl)SCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1
• InChI: InChI=1S/C18H15Cl3N2S/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
• InChIKey: AFNXATANNDIXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-chlorophenyl)methyl]sulfanyl}-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
• IUPAC Traditional name: sulconazole
• Synonyms: 1-(2-((4-Chlorobenzyl)thio)-2-(2,4-dichlorophenyl)ethyl)-1H-iMidazole; sulconazole nitrate

Database IDs

• CAS Number: 61318-90-9; 82382-23-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5304832
• LogD (pH = 7.4): 5.9948373
• Log P: 6.062066
• Molar Refractivity: 104.3666 cm^3
• Polarizability: 40.44474 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%