methyl 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetate

• ChemBase ID: 7744
• Molecular Formular: C13H10F3NO2S
• Molecular Mass: 301.2842096
• Monoisotopic Mass: 301.03843423
• SMILES: c1ccc2c(c1)c(cc(n2)C(F)(F)F)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1cc(nc2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO2S/c1-19-12(18)7-20-10-6-11(13(14,15)16)17-9-5-3-2-4-8(9)10/h2-6H,7H2,1H3
• InChIKey: AGLNLBXMPKNXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[2-(trifluoromethyl)quinolin-4-yl]sulfanyl}acetate
• Synonyms: Methyl 2-[2-(trifluoromethyl)quinolin-4-ylthio]-acetate; Methyl {[2-(trifluoromethyl)quinolin-4-yl]thio}acetate 97%

Database IDs

• CAS Number: 175203-42-6
• MDL Number: MFCD00219657
• PubChem SID: 160971051
• PubChem CID: 2775689

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.335351
• LogD (pH = 7.4): 3.3353598
• Log P: 3.3353598
• Molar Refractivity: 69.3412 cm^3
• Polarizability: 27.334455 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false