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

• ChemBase ID: 241946
• Molecular Formular: C11H9Cl2NS
• Molecular Mass: 258.16686
• Monoisotopic Mass: 256.98327565
• SMILES: n1c(c(cc2c1cc(SC)cc2)CCl)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CCl)Cl
• InChI: InChI=1S/C11H9Cl2NS/c1-15-9-3-2-7-4-8(6-12)11(13)14-10(7)5-9/h2-5H,6H2,1H3
• InChIKey: DFPDJKQUDGUIQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-7-(methylsulfanyl)quinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-7-(methylsulfanyl)quinoline
• Synonyms: 2-chloro-3-(chloromethyl)-7-(methylthio)quinoline

Database IDs

• MDL Number: MFCD06368065
• PubChem SID: 164297856
• PubChem CID: 2442995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1705804
• LogD (pH = 7.4): 4.1705813
• Log P: 4.1705813
• Molar Refractivity: 68.4712 cm^3
• Polarizability: 27.406199 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 4.086

Product Information

• Purity: 95%