2-[(7-chloroquinolin-4-yl)sulfanyl]ethan-1-ol

• ChemBase ID: 235975
• Molecular Formular: C11H10ClNOS
• Molecular Mass: 239.7212
• Monoisotopic Mass: 239.01716263
• SMILES: c12c(cc(cc1)Cl)nccc2SCCO
• Canonical SMILES: OCCSc1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C11H10ClNOS/c12-8-1-2-9-10(7-8)13-4-3-11(9)15-6-5-14/h1-4,7,14H,5-6H2
• InChIKey: BYMMHXKKRCODPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7-chloroquinolin-4-yl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(7-chloroquinolin-4-yl)sulfanyl]ethanol
• Synonyms: 2-[(7-chloroquinolin-4-yl)sulfanyl]ethan-1-ol

Database IDs

• MDL Number: MFCD12169604
• PubChem SID: 164291885
• PubChem CID: 43384934

CALCULATED PROPERTIES

• Acid pKa: 15.4788
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.407438
• LogD (pH = 7.4): 2.4132996
• Log P: 2.413375
• Molar Refractivity: 64.0385 cm^3
• Polarizability: 26.155993 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%