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

• ChemBase ID: 116688
• Molecular Formular: C10H9ClN2S
• Molecular Mass: 224.70986
• Monoisotopic Mass: 224.01749698
• SMILES: n1(c(ncc1)S)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1ccnc1S
• InChI: InChI=1S/C10H9ClN2S/c11-9-4-2-1-3-8(9)7-13-6-5-12-10(13)14/h1-6H,7H2,(H,12,14)
• InChIKey: RKQQTALYAVPJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201037
• PubChem SID: 162102328
• PubChem CID: 15124060

CALCULATED PROPERTIES

• Acid pKa: 7.5494213
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.963542
• LogD (pH = 7.4): 2.9582055
• Log P: 3.1844268
• Molar Refractivity: 60.81 cm^3
• Polarizability: 23.425264 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.266

Product Information

• Purity: 95+%