2-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 234968
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c([nH]c2c1cccc2)C(SCC(=O)O)C
• Canonical SMILES: OC(=O)CSC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C11H12N2O2S/c1-7(16-6-10(14)15)11-12-8-4-2-3-5-9(8)13-11/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
• InChIKey: SKZXSCCVUYPMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(1H-1,3-benzodiazol-2-yl)ethyl]sulfanyl}acetic acid
• Synonyms: {[1-(1H-benzimidazol-2-yl)ethyl]thio}acetic acid

Database IDs

• MDL Number: MFCD06357817
• PubChem SID: 164290878
• PubChem CID: 3811774

CALCULATED PROPERTIES

• Acid pKa: 4.184085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37788698
• LogD (pH = 7.4): -1.230106
• Log P: 0.63611645
• Molar Refractivity: 62.6155 cm^3
• Polarizability: 25.58321 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%