methyl 2-[5-(4-methylphenyl)-2-sulfanyl-1H-imidazol-1-yl]acetate

• ChemBase ID: 116703
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(S)ncc1c1ccc(cc1)C
• InChI: InChI=1S/C13H14N2O2S/c1-9-3-5-10(6-4-9)11-7-14-13(18)15(11)8-12(16)17-2/h3-7H,8H2,1-2H3,(H,14,18)
• InChIKey: HJKCQIBEMOIKRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-(4-methylphenyl)-2-sulfanyl-1H-imidazol-1-yl]acetate
• IUPAC Traditional name: methyl 2-[5-(4-methylphenyl)-2-sulfanylimidazol-1-yl]acetate
• Synonyms: methyl [2-mercapto-5-(4-methylphenyl)-1H-imidazol-1-yl]acetate

Database IDs

• MDL Number: MFCD11986819
• PubChem SID: 162101730
• PubChem CID: 33678912

CALCULATED PROPERTIES

• Acid pKa: 8.1383705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4553041
• LogD (pH = 7.4): 2.4889777
• Log P: 2.5604343
• Molar Refractivity: 72.3012 cm^3
• Polarizability: 29.197195 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.875

Product Information

• Purity: 95+%