2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 28119
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c([nH]1)cc(c(c2)C)C)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C11H12N2O2S/c1-6-3-8-9(4-7(6)2)13-11(12-8)16-5-10(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: CRJORIIWBSOFIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(5,6-Dimethyl-1H-benzimidazol-2-yl)thio]-acetic acid

Database IDs

• CAS Number: 7150-54-1
• MDL Number: MFCD00022674
• PubChem SID: 160991426
• PubChem CID: 251475

CALCULATED PROPERTIES

• Acid pKa: 3.9935322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3577402
• LogD (pH = 7.4): -0.2670189
• Log P: 1.7580311
• Molar Refractivity: 63.5153 cm^3
• Polarizability: 25.42671 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