2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid

• ChemBase ID: 114099
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1([nH]c(cn1)c1ccccc1)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncc([nH]1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2S/c14-10(15)7-16-11-12-6-9(13-11)8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)(H,14,15)
• InChIKey: YIIGEFKVQRDEMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-phenyl-3H-imidazol-2-yl)sulfanyl]acetic acid
• Synonyms: [(5-phenyl-1{H}-imidazol-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD16652640
• PubChem SID: 162099407
• PubChem CID: 28504113

CALCULATED PROPERTIES

• Acid pKa: 3.8501503
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43960634
• LogD (pH = 7.4): -1.1560583
• Log P: 0.9180626
• Molar Refractivity: 62.4909 cm^3
• Polarizability: 25.339607 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.026

Product Information

• Purity: 95+%