2-{[1-(2-methylphenyl)-1H-imidazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 244523
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: n1(c(ncc1)SCC(=O)O)c1c(C)cccc1
• Canonical SMILES: OC(=O)CSc1nccn1c1ccccc1C
• InChI: InChI=1S/C12H12N2O2S/c1-9-4-2-3-5-10(9)14-7-6-13-12(14)17-8-11(15)16/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: LTJFBTXRNIOGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382004
• PubChem SID: 164300433
• PubChem CID: 4961785

CALCULATED PROPERTIES

• Acid pKa: 3.9535456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0635383
• LogD (pH = 7.4): -0.59299254
• Log P: 1.5078441
• Molar Refractivity: 77.512 cm^3
• Polarizability: 26.437796 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.707

Product Information

• Purity: 95%