1-(4-ethoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116787
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(ncc1)S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1ccnc1S
• InChI: InChI=1S/C11H12N2OS/c1-2-14-10-5-3-9(4-6-10)13-8-7-12-11(13)15/h3-8H,2H2,1H3,(H,12,15)
• InChIKey: ZSOWPDJCRZVGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(4-ethoxyphenyl)imidazole-2-thiol
• Synonyms: 1-(4-ethoxyphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10694462
• PubChem SID: 162101866
• PubChem CID: 33679172

CALCULATED PROPERTIES

• Acid pKa: 8.006948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.214255
• LogD (pH = 7.4): 2.2515125
• Log P: 2.3465
• Molar Refractivity: 72.7013 cm^3
• Polarizability: 24.83794 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.607

Product Information

• Purity: 95+%