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

• ChemBase ID: 116689
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1(c(ncc1)S)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ccnc1S
• InChI: InChI=1S/C11H12N2OS/c1-14-10-5-3-2-4-9(10)8-13-7-6-12-11(13)15/h2-7H,8H2,1H3,(H,12,15)
• InChIKey: LIXIHRXZBPTNFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10690627
• PubChem SID: 162101644
• PubChem CID: 25880076

CALCULATED PROPERTIES

• Acid pKa: 7.9595056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.204225
• LogD (pH = 7.4): 2.3174303
• Log P: 2.422711
• Molar Refractivity: 62.4684 cm^3
• Polarizability: 24.07603 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.63

Product Information

• Purity: 95+%