2-chloro-4-methyl-7-(methylsulfanyl)quinoline

• ChemBase ID: 143789
• Molecular Formular: C11H10ClNS
• Molecular Mass: 223.7218
• Monoisotopic Mass: 223.02224801
• SMILES: Cc1cc(nc2c1ccc(c2)SC)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)Cl
• InChI: InChI=1S/C11H10ClNS/c1-7-5-11(12)13-10-6-8(14-2)3-4-9(7)10/h3-6H,1-2H3
• InChIKey: RUYYKVHMGWOUCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-7-(methylsulfanyl)quinoline
• IUPAC Traditional name: 2-chloro-4-methyl-7-(methylsulfanyl)quinoline
• Synonyms: 2-Chloro-4-methyl-7-(methylthio)quinoline; 2-chloro-4-methyl-7-(methylthio)quinoline

Database IDs

• CAS Number: 938459-19-9
• MDL Number: MFCD09055411
• PubChem SID: 162238006
• PubChem CID: 28065346

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0967484
• LogD (pH = 7.4): 4.0967607
• Log P: 4.0967607
• Molar Refractivity: 63.6455 cm^3
• Polarizability: 25.534752 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H10ClNS

DETAILS

Sigma Aldrich - CBR00590

Other Notes
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Legal Information
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