2-{2-[(2-methylpropyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}acetic acid

• ChemBase ID: 12496
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1cc2c(cc1)nc(n2CC(=O)O)SCC(C)C
• Canonical SMILES: CC(CSc1nc2c(n1CC(=O)O)cccc2)C
• InChI: InChI=1S/C13H16N2O2S/c1-9(2)8-18-13-14-10-5-3-4-6-11(10)15(13)7-12(16)17/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: RORKUFLJWBBGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-methylpropyl)sulfanyl]-1H-1,3-benzodiazol-1-yl}acetic acid
• IUPAC Traditional name: {2-[(2-methylpropyl)sulfanyl]-1,3-benzodiazol-1-yl}acetic acid
• Synonyms: (2-Isobutylsulfanyl-benzoimidazol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD00621742
• PubChem SID: 160975803
• PubChem CID: 675036

CALCULATED PROPERTIES

• Acid pKa: 3.6227696
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.034258
• LogD (pH = 7.4): 0.3556643
• Log P: 2.8155875
• Molar Refractivity: 71.9754 cm^3
• Polarizability: 29.26684 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