6-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 812150
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: n1cc(ccc1c1ccc(cc1)SCC)C=O
• Canonical SMILES: CCSc1ccc(cc1)c1ccc(cn1)C=O
• InChI: InChI=1S/C14H13NOS/c1-2-17-13-6-4-12(5-7-13)14-8-3-11(10-16)9-15-14/h3-10H,2H2,1H3
• InChIKey: PDCZCFBSFOLVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 6-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde
• Synonyms: 6-(4-ETHYLSULFANYL-PHENYL)-PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3799543
• LogD (pH = 7.4): 3.3823676
• Log P: 3.3823986
• Molar Refractivity: 72.806 cm^3
• Polarizability: 29.058073 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%