4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid

• ChemBase ID: 234081
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: c1(nc2c([nH]1)cccc2)SCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H12N2O2S/c18-14(19)11-7-5-10(6-8-11)9-20-15-16-12-3-1-2-4-13(12)17-15/h1-8H,9H2,(H,16,17)(H,18,19)
• InChIKey: HSDSEYKDYSEFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]benzoic acid
• Synonyms: 4-[(1H-benzimidazol-2-ylthio)methyl]benzoic acid

Database IDs

• MDL Number: MFCD05263787
• PubChem SID: 164289991
• PubChem CID: 4992159

CALCULATED PROPERTIES

• Acid pKa: 3.835223
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3959675
• LogD (pH = 7.4): 0.7378862
• Log P: 3.1948743
• Molar Refractivity: 79.1187 cm^3
• Polarizability: 31.4695 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.015

Product Information

• Purity: 95%