2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}acetic acid

• ChemBase ID: 10936
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: N1(c2c(CCC1)cccc2)C(=O)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C13H15NO3S/c15-12(8-18-9-13(16)17)14-7-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7-9H2,(H,16,17)
• InChIKey: WKUGHBQRVZVCHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl}acetic acid
• Synonyms: [2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethylsulfanyl]acetic acid

Database IDs

• CAS Number: 380545-88-0
• MDL Number: MFCD02743339
• PubChem SID: 160974243
• PubChem CID: 736389

CALCULATED PROPERTIES

• Acid pKa: 4.046486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12520187
• LogD (pH = 7.4): -1.792099
• Log P: 1.3397034
• Molar Refractivity: 70.6599 cm^3
• Polarizability: 27.283934 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false