lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate

• ChemBase ID: 121504
• Molecular Formular: C13H12LiNO3S
• Molecular Mass: 269.24528
• Monoisotopic Mass: 269.0697938
• SMILES: c12c(cc(nc1ccc(c2)OC)C)SCC(=O)[O-].[Li+]
• Canonical SMILES: COc1ccc2c(c1)c(SCC(=O)[O-])cc(n2)C.[Li+]
• InChI: InChI=1S/C13H13NO3S.Li/c1-8-5-12(18-7-13(15)16)10-6-9(17-2)3-4-11(10)14-8;/h3-6H,7H2,1-2H3,(H,15,16);/q;+1/p-1
• InChIKey: PPQSJXJMBCMUJB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate
• IUPAC Traditional name: lithium(1+) ion 2-[(6-methoxy-2-methylquinolin-4-yl)sulfanyl]acetate
• Synonyms: lithium 2-((6-methoxy-2-methylquinolin-4-yl)thio)acetate

Database IDs

• PubChem SID: 162215857
• PubChem CID: 23667426

CALCULATED PROPERTIES

• Acid pKa: 3.756374
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17537944
• LogD (pH = 7.4): -1.2755318
• Log P: 0.40598866
• Molar Refractivity: 80.8622 cm^3
• Polarizability: 28.34706 Å^3
• Polar Surface Area: 62.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Li+