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

• ChemBase ID: 28117
• Molecular Formular: C16H14N2O2S
• Molecular Mass: 298.35956
• Monoisotopic Mass: 298.0775987
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SCc1ccccc1
• Canonical SMILES: OC(=O)Cn1c(SCc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C16H14N2O2S/c19-15(20)10-18-14-9-5-4-8-13(14)17-16(18)21-11-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)
• InChIKey: MRSJYQOUPBHILP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(benzylsulfanyl)-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [2-(benzylsulfanyl)-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [2-(Benzylthio)-1H-benzimidazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD00807008
• PubChem SID: 160991424
• PubChem CID: 810847

CALCULATED PROPERTIES

• Acid pKa: 3.539159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3727212
• LogD (pH = 7.4): 0.74111605
• Log P: 3.2466614
• Molar Refractivity: 82.8438 cm^3
• Polarizability: 33.34415 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false