2-[(1-phenyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 11290
• Molecular Formular: C15H12N2O2S
• Molecular Mass: 284.33298
• Monoisotopic Mass: 284.06194863
• SMILES: c1(n(c2c(n1)cccc2)c1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c(n1c1ccccc1)cccc2
• InChI: InChI=1S/C15H12N2O2S/c18-14(19)10-20-15-16-12-8-4-5-9-13(12)17(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,19)
• InChIKey: QJUFLXCQZGILJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-phenyl-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(1-phenyl-1H-benzimidazol-2-yl)thio]acetic acid; (1-Phenyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid

Database IDs

• CAS Number: 93866-15-0
• MDL Number: MFCD02734326
• PubChem SID: 160974597
• PubChem CID: 817611

CALCULATED PROPERTIES

• Acid pKa: 4.4349637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.329927
• LogD (pH = 7.4): 0.6165731
• Log P: 3.2100208
• Molar Refractivity: 88.4265 cm^3
• Polarizability: 32.195206 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false