1-(3-chloro-2-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 245320
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: n1(c(ncc1)S)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1ccnc1S
• InChI: InChI=1S/C10H9ClN2S/c1-7-8(11)3-2-4-9(7)13-6-5-12-10(13)14/h2-6H,1H3,(H,12,14)
• InChIKey: DBXRSCUPUYBYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655281
• PubChem SID: 164301230
• PubChem CID: 4961837

CALCULATED PROPERTIES

• Acid pKa: 7.652166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1085992
• LogD (pH = 7.4): 3.05333
• Log P: 3.2419
• Molar Refractivity: 71.3355 cm^3
• Polarizability: 24.100855 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.936

Product Information

• Purity: 95%