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

• ChemBase ID: 116588
• Molecular Formular: C10H10N2S
• Molecular Mass: 190.2648
• Monoisotopic Mass: 190.05646933
• SMILES: n1(c(ncc1)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C10H10N2S/c1-8-3-2-4-9(7-8)12-6-5-11-10(12)13/h2-7H,1H3,(H,11,13)
• InChIKey: GJDRJIVMFXHPFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25372-35-4
• MDL Number: MFCD00060481; MFCD06378221
• PubChem SID: 162102176
• PubChem CID: 2760654

CALCULATED PROPERTIES

• Acid pKa: 8.284708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5922878
• LogD (pH = 7.4): 2.6702669
• Log P: 2.7239
• Molar Refractivity: 66.5307 cm^3
• Polarizability: 22.26776 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.877
• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%; 95+%