1-ethyl-2-(methylsulfanyl)-1H-imidazo[4,5-c]pyridine

• ChemBase ID: 243564
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1(nc2c(n1CC)ccnc2)SC
• Canonical SMILES: CSc1nc2c(n1CC)ccnc2
• InChI: InChI=1S/C9H11N3S/c1-3-12-8-4-5-10-6-7(8)11-9(12)13-2/h4-6H,3H2,1-2H3
• InChIKey: UALNQATVAAZLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(methylsulfanyl)-1H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 1-ethyl-2-(methylsulfanyl)imidazo[4,5-c]pyridine
• Synonyms: 1-ethyl-2-(methylsulfanyl)-1H-imidazo[4,5-c]pyridine

Database IDs

• MDL Number: MFCD22578704
• PubChem SID: 164299474
• PubChem CID: 71757283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9346968
• LogD (pH = 7.4): 1.9347817
• Log P: 1.9347827
• Molar Refractivity: 54.6891 cm^3
• Polarizability: 22.280802 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%