4-methylmorpholin-4-ium; [3-cyano-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridin-2-yl]sulfanide

• ChemBase ID: 244327
• Molecular Formular: C17H16F3N3O2S2
• Molecular Mass: 415.4530496
• Monoisotopic Mass: 415.06360343
• SMILES: c1(c(nc(c(c1)C#N)[S-])c1sccc1)C(=O)C(F)(F)F.[NH+]1(CCOCC1)C
• Canonical SMILES: C[NH+]1CCOCC1.N#Cc1cc(c(nc1[S-])c1cccs1)C(=O)C(F)(F)F
• InChI: InChI=1S/C12H5F3N2OS2.C5H11NO/c13-12(14,15)10(18)7-4-6(5-16)11(19)17-9(7)8-2-1-3-20-8;1-6-2-4-7-5-3-6/h1-4H,(H,17,19);2-5H2,1H3
• InChIKey: LBUMHSVXQPMQCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylmorpholin-4-ium; [3-cyano-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridin-2-yl]sulfanide
• IUPAC Traditional name: 4-methylmorpholin-4-ium; [3-cyano-6-(thiophen-2-yl)-5-(trifluoroacetyl)pyridin-2-yl]sulfanide
• Synonyms: 4-methylmorpholin-4-ium 3-cyano-6-thien-2-yl-5-(trifluoroacetyl)pyridine-2-thiolate

Database IDs

• MDL Number: MFCD06796660
• PubChem SID: 164300237
• PubChem CID: 16226694

CALCULATED PROPERTIES

• Acid pKa: 6.634785
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7699971
• LogD (pH = 7.4): 3.051241
• Log P: 3.799534
• Molar Refractivity: 68.1754 cm^3
• Polarizability: 27.264606 Å^3
• Polar Surface Area: 53.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%