2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole

• ChemBase ID: 61386
• Molecular Formular: C15H13ClN2OS
• Molecular Mass: 304.79452
• Monoisotopic Mass: 304.04371173
• SMILES: c1(nc2c([nH]1)cccc2)SCCOc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCCSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H13ClN2OS/c16-11-5-7-12(8-6-11)19-9-10-20-15-17-13-3-1-2-4-14(13)18-15/h1-8H,9-10H2,(H,17,18)
• InChIKey: KZEWVENYWPSSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(4-Chlorophenoxy)ethyl]thio}-1H-benzimidazole

Database IDs

• MDL Number: MFCD00805733
• PubChem SID: 162027127
• PubChem CID: 1736098

CALCULATED PROPERTIES

• Acid pKa: 10.458623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.53806
• LogD (pH = 7.4): 4.5597587
• Log P: 4.56038
• Molar Refractivity: 82.7609 cm^3
• Polarizability: 33.52315 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false