7-chloro-4-[(2-chloroethyl)sulfanyl]quinoline

• ChemBase ID: 235598
• Molecular Formular: C11H9Cl2NS
• Molecular Mass: 258.16686
• Monoisotopic Mass: 256.98327565
• SMILES: c12c(cc(cc1)Cl)nccc2SCCCl
• Canonical SMILES: ClCCSc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H9Cl2NS/c12-4-6-15-11-3-5-14-10-7-8(13)1-2-9(10)11/h1-3,5,7H,4,6H2
• InChIKey: NGBRUSRFQUPJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-[(2-chloroethyl)sulfanyl]quinoline
• IUPAC Traditional name: 7-chloro-4-[(2-chloroethyl)sulfanyl]quinoline
• Synonyms: 7-chloro-4-[(2-chloroethyl)sulfanyl]quinoline

Database IDs

• MDL Number: MFCD12172312
• PubChem SID: 164291508
• PubChem CID: 43446294

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7618687
• LogD (pH = 7.4): 3.7678893
• Log P: 3.7679667
• Molar Refractivity: 67.0895 cm^3
• Polarizability: 27.34877 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 4.14

Product Information

• Purity: 95%