2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 18412
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-2-3-7-8(4-6)12-10(11-7)15-5-9(13)14/h2-4H,5H2,1H3,(H,11,12)(H,13,14)
• InChIKey: BINCCLNWCUYMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: (5-Methyl-1H-benzoimidazol-2-ylsulfanyl)-acetic acid; [(5-methyl-1H-benzimidazol-2-yl)thio]acetic acid

Database IDs

• CAS Number: 27231-37-4
• MDL Number: MFCD00486400; MFCD06740324
• PubChem SID: 160981719
• PubChem CID: 685174

CALCULATED PROPERTIES

• Acid pKa: 3.87896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.77528477
• LogD (pH = 7.4): -0.8499308
• Log P: 1.3343052
• Molar Refractivity: 58.4741 cm^3
• Polarizability: 23.664755 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false