3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]propanoic acid

• ChemBase ID: 59619
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c([nH]c2c1cccc2)CSCCC(=O)O
• Canonical SMILES: OC(=O)CCSCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C11H12N2O2S/c14-11(15)5-6-16-7-10-12-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15)
• InChIKey: QBQCNGGOVIRVHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1H-1,3-benzodiazol-2-ylmethyl)sulfanyl]propanoic acid
• Synonyms: 3-[(1H-Benzimidazol-2-ylmethyl)thio]propanoic acid

Database IDs

• MDL Number: MFCD09880996
• PubChem SID: 162064382
• PubChem CID: 12239888

CALCULATED PROPERTIES

• Acid pKa: 4.2025065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.25273055
• LogD (pH = 7.4): -1.3406371
• Log P: 0.49285102
• Molar Refractivity: 62.7226 cm^3
• Polarizability: 25.579226 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false