2-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 61361
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: n1c([nH]c2c1cccc2)CSc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)SCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2S/c15-10-5-7-11(8-6-10)18-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
• InChIKey: AWQHGKQDMXEODE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[(4-chlorophenyl)sulfanyl]methyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[(4-Chlorophenyl)thio]methyl}-1H-benzimidazole

Database IDs

• MDL Number: MFCD00244073
• PubChem SID: 162027102
• PubChem CID: 1486492

CALCULATED PROPERTIES

• Acid pKa: 11.579849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8252063
• LogD (pH = 7.4): 3.9757082
• Log P: 3.9780715
• Molar Refractivity: 76.6194 cm^3
• Polarizability: 31.002794 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false