2-(quinolin-8-ylsulfanyl)acetic acid

• ChemBase ID: 113541
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c12ncccc2cccc1SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cccc2c1nccc2
• InChI: InChI=1S/C11H9NO2S/c13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9/h1-6H,7H2,(H,13,14)
• InChIKey: UDBABHVKOSPWKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(quinolin-8-ylsulfanyl)acetic acid
• IUPAC Traditional name: (quinolin-8-ylsulfanyl)acetic acid
• Synonyms: (Quinolin-8-ylthio)acetic acid

Database IDs

• MDL Number: MFCD02659656
• PubChem SID: 162098954
• PubChem CID: 693120

CALCULATED PROPERTIES

• Polarizability: 24.18797 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.2409887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44626042
• LogD (pH = 7.4): -1.2049608
• Log P: 1.3994267
• Molar Refractivity: 58.9704 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.203

Product Information

• Purity: 95+%