1-[(4-methoxyphenyl)methyl]-1H-imidazole-2-thiol

• ChemBase ID: 115484
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(n(ccn1)Cc1ccc(cc1)OC)S
• Canonical SMILES: COc1ccc(cc1)Cn1ccnc1S
• InChI: InChI=1S/C11H12N2OS/c1-14-10-4-2-9(3-5-10)8-13-7-6-12-11(13)15/h2-7H,8H2,1H3,(H,12,15)
• InChIKey: MKYOHTKSEDVAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]imidazole-2-thiol
• Synonyms: 1-(4-methoxybenzyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD10689830
• PubChem SID: 162101334
• PubChem CID: 13477989

CALCULATED PROPERTIES

• Acid pKa: 7.9451118
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2039254
• LogD (pH = 7.4): 2.3144078
• Log P: 2.422711
• Molar Refractivity: 62.4684 cm^3
• Polarizability: 24.074354 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.632

Product Information

• Purity: 95+%