1-(2-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116649
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(ncc1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ccnc1S
• InChI: InChI=1S/C10H10N2OS/c1-13-9-5-3-2-4-8(9)12-7-6-11-10(12)14/h2-7H,1H3,(H,11,14)
• InChIKey: MCLBGTWTHLDXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10689606
• PubChem SID: 162101724
• PubChem CID: 15078983

CALCULATED PROPERTIES

• Acid pKa: 8.005073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8767241
• LogD (pH = 7.4): 1.9087436
• Log P: 2.004
• Molar Refractivity: 67.9527 cm^3
• Polarizability: 23.001093 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.496

Product Information

• Purity: 95+%