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

• ChemBase ID: 28148
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c1(n(c2c(n1)cccc2)CC(=O)O)SCCOc1ccccc1
• Canonical SMILES: OC(=O)Cn1c(SCCOc2ccccc2)nc2c1cccc2
• InChI: InChI=1S/C17H16N2O3S/c20-16(21)12-19-15-9-5-4-8-14(15)18-17(19)23-11-10-22-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,20,21)
• InChIKey: DIFSJPMGIJWIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00809686
• PubChem SID: 160991455
• PubChem CID: 2772705

CALCULATED PROPERTIES

• Acid pKa: 3.428597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8203475
• LogD (pH = 7.4): 0.3428695
• Log P: 2.8526018
• Molar Refractivity: 88.9374 cm^3
• Polarizability: 35.856293 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false