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

• ChemBase ID: 28164
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SC
• Canonical SMILES: CSc1nc2c(n1CC(=O)O)cccc2
• InChI: InChI=1S/C10H10N2O2S/c1-15-10-11-7-4-2-3-5-8(7)12(10)6-9(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: IAPZRVTXNHWWTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02103674
• PubChem SID: 160991471
• PubChem CID: 2772806

CALCULATED PROPERTIES

• Acid pKa: 3.6269832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6865409
• LogD (pH = 7.4): -0.9204848
• Log P: 1.6112034
• Molar Refractivity: 58.182 cm^3
• Polarizability: 23.740763 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false