2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

• ChemBase ID: 6381
• Molecular Formular: C9H10N2OS2
• Molecular Mass: 226.3185
• Monoisotopic Mass: 226.02345495
• SMILES: CSc1[nH]c(c(n1)O)Cc1cccs1
• Canonical SMILES: CSc1nc(c([nH]1)Cc1cccs1)O
• InChI: InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)
• InChIKey: QWYGHJVEZLVLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol
• Synonyms: 2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

Database IDs

• PubChem SID: 162103451
• PubChem CID: 46937179

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.016561
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2267509
• LogD (pH = 7.4): 3.2268052
• Log P: 3.2269042
• Molar Refractivity: 60.3084 cm^3
• Polarizability: 22.691784 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.51
• LOG S: -2.77
• Solubility (Water): 3.84e-01 g/l

DETAILS

DrugBank - DB08779

Drug information: experimental