7-(methylsulfanyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 18989
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)C=O
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)C=O
• InChI: InChI=1S/C11H9NO2S/c1-15-9-3-2-7-4-8(6-13)11(14)12-10(7)5-9/h2-6H,1H3,(H,12,14)
• InChIKey: WHTPQVGRZBWWFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(methylsulfanyl)-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 7-(methylsulfanyl)-2-oxo-1H-quinoline-3-carbaldehyde
• Synonyms: 7-Methylsulfanyl-2-oxo-1,2-dihydro-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD08445792
• PubChem SID: 160982296
• PubChem CID: 18524034

CALCULATED PROPERTIES

• Acid pKa: 12.79754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6539863
• LogD (pH = 7.4): 1.6539847
• Log P: 1.6539863
• Molar Refractivity: 63.187 cm^3
• Polarizability: 22.948957 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false