5-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde

• ChemBase ID: 811584
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: n1cc(cc(c1)c1ccc(cc1)SCC)C=O
• Canonical SMILES: CCSc1ccc(cc1)c1cncc(c1)C=O
• InChI: InChI=1S/C14H13NOS/c1-2-17-14-5-3-12(4-6-14)13-7-11(10-16)8-15-9-13/h3-10H,2H2,1H3
• InChIKey: GVIUGRNLIYMYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde
• IUPAC Traditional name: 5-[4-(ethylsulfanyl)phenyl]pyridine-3-carbaldehyde
• Synonyms: 5-[4-(ETHYLTHIO)PHENYL]PYRIDINE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9926724
• LogD (pH = 7.4): 2.996499
• Log P: 2.9965482
• Molar Refractivity: 73.178 cm^3
• Polarizability: 29.055714 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%