1-(2-methoxyethyl)-4,5-dimethyl-1H-imidazole-2-thiol

• ChemBase ID: 253395
• Molecular Formular: C8H14N2OS
• Molecular Mass: 186.27456
• Monoisotopic Mass: 186.08268408
• SMILES: c1(nc(c(n1CCOC)C)C)S
• Canonical SMILES: COCCn1c(S)nc(c1C)C
• InChI: InChI=1S/C8H14N2OS/c1-6-7(2)10(4-5-11-3)8(12)9-6/h4-5H2,1-3H3,(H,9,12)
• InChIKey: JRNKBUOPMTXWET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-4,5-dimethyl-1H-imidazole-2-thiol
• IUPAC Traditional name: 1-(2-methoxyethyl)-4,5-dimethylimidazole-2-thiol
• Synonyms: 1-(2-methoxyethyl)-4,5-dimethyl-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD09040482
• PubChem SID: 164309305
• PubChem CID: 16227795

CALCULATED PROPERTIES

• Acid pKa: 8.26953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7503432
• LogD (pH = 7.4): 1.0787239
• Log P: 1.139865
• Molar Refractivity: 52.1773 cm^3
• Polarizability: 19.873686 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%