2-(quinolin-2-ylsulfanyl)acetic acid

• ChemBase ID: 11067
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: n1c(SCC(=O)O)ccc2c1cccc2
• Canonical SMILES: OC(=O)CSc1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9NO2S/c13-11(14)7-15-10-6-5-8-3-1-2-4-9(8)12-10/h1-6H,7H2,(H,13,14)
• InChIKey: WOZJGFBFMIWEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00998962
• PubChem SID: 160974374
• PubChem CID: 408543

CALCULATED PROPERTIES

• Acid pKa: 4.081676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0183911
• LogD (pH = 7.4): -0.6328224
• Log P: 2.2772272
• Molar Refractivity: 59.2839 cm^3
• Polarizability: 24.196003 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false