1-(2-methoxy-5-methylphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116650
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(ncc1)S)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1S)C
• InChI: InChI=1S/C11H12N2OS/c1-8-3-4-10(14-2)9(7-8)13-6-5-12-11(13)15/h3-7H,1-2H3,(H,12,15)
• InChIKey: VUGMEEFTNYVHIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)imidazole-2-thiol
• Synonyms: 1-(2-methoxy-5-methylphenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10691525
• PubChem SID: 162101588
• PubChem CID: 33678816

CALCULATED PROPERTIES

• Acid pKa: 8.087972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3441703
• LogD (pH = 7.4): 2.3907242
• Log P: 2.4712
• Molar Refractivity: 72.9939 cm^3
• Polarizability: 24.766144 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.831

Product Information

• Purity: 95+%