2-[(6-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]propanoic acid

• ChemBase ID: 28156
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc2c([nH]1)cc(cc2)C)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nc2c([nH]1)cc(cc2)C)C
• InChI: InChI=1S/C11H12N2O2S/c1-6-3-4-8-9(5-6)13-11(12-8)16-7(2)10(14)15/h3-5,7H,1-2H3,(H,12,13)(H,14,15)
• InChIKey: QKMVZTPHRLGLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06017200
• PubChem SID: 160991463
• PubChem CID: 2772767

CALCULATED PROPERTIES

• Polarizability: 25.506407 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8510475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3899089
• LogD (pH = 7.4): -0.266702
• Log P: 2.0698097
• Molar Refractivity: 62.968 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false