1-(3-methoxyphenyl)-1H-imidazole-2-thiol

• ChemBase ID: 116786
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: n1(c(ncc1)S)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C10H10N2OS/c1-13-9-4-2-3-8(7-9)12-6-5-11-10(12)14/h2-7H,1H3,(H,11,14)
• InChIKey: OYPIEMPXXPPBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(3-methoxyphenyl)imidazole-2-thiol
• Synonyms: 1-(3-methoxyphenyl)-1H-imidazole-2-thiol

Database IDs

• CAS Number: 51581-49-8
• MDL Number: MFCD06375925
• PubChem SID: 162101606
• PubChem CID: 4961705

CALCULATED PROPERTIES

• Acid pKa: 7.9741335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8718175
• LogD (pH = 7.4): 1.9025322
• Log P: 2.004
• Molar Refractivity: 67.9527 cm^3
• Polarizability: 22.99754 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Partition Coefficient: 1.303
• Hydrophobicity(logP): 2.692

Product Information

• Purity: 95%; 95+%