6-[4-(ethylsulfanyl)phenyl]pyridine-2-carbaldehyde

• ChemBase ID: 811482
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: n1c(cccc1c1ccc(cc1)SCC)C=O
• Canonical SMILES: CCSc1ccc(cc1)c1cccc(n1)C=O
• InChI: InChI=1S/C14H13NOS/c1-2-17-13-8-6-11(7-9-13)14-5-3-4-12(10-16)15-14/h3-10H,2H2,1H3
• InChIKey: GLGLMOFHEHXNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(ethylsulfanyl)phenyl]pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-[4-(ethylsulfanyl)phenyl]pyridine-2-carbaldehyde
• Synonyms: 6-[4-(ETHYLTHIO)PHENYL]PYRIDINE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.055913
• LogD (pH = 7.4): 4.0569286
• Log P: 4.0569415
• Molar Refractivity: 72.4208 cm^3
• Polarizability: 29.062485 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%