2-chloro-7-(methylsulfanyl)quinoline-3-carbaldehyde

• ChemBase ID: 11185
• Molecular Formular: C11H8ClNOS
• Molecular Mass: 237.70532
• Monoisotopic Mass: 237.00151256
• SMILES: n1c(c(cc2c1cc(SC)cc2)C=O)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)C=O)Cl
• InChI: InChI=1S/C11H8ClNOS/c1-15-9-3-2-7-4-8(6-14)11(12)13-10(7)5-9/h2-6H,1H3
• InChIKey: AZKPVKLQVQZMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-(methylsulfanyl)quinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-7-(methylsulfanyl)quinoline-3-carbaldehyde
• Synonyms: 2-Chloro-7-methylsulfanyl-quinoline-3-carbaldehyde; 2-chloro-7-(methylthio)-3-quinolinecarbaldehyde

Database IDs

• MDL Number: MFCD02049247
• PubChem SID: 160974492
• PubChem CID: 818620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2958417
• LogD (pH = 7.4): 3.2958417
• Log P: 3.2958417
• Molar Refractivity: 65.1883 cm^3
• Polarizability: 25.662872 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false