2-[(1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl)sulfanyl]pyridin-1-ium-1-olate

• ChemBase ID: 96451
• Molecular Formular: C15H9F3N2OS
• Molecular Mass: 322.3049696
• Monoisotopic Mass: 322.03876858
• SMILES: [n+]1(c(cccc1)S/C(=C(/c1ccccc1)\C#N)/C(F)(F)F)[O-]
• Canonical SMILES: N#C/C(=C(/C(F)(F)F)\Sc1cccc[n+]1[O-])/c1ccccc1
• InChI: InChI=1S/C15H9F3N2OS/c16-15(17,18)14(22-13-8-4-5-9-20(13)21)12(10-19)11-6-2-1-3-7-11/h1-9H
• InChIKey: UQQLMIABLLWDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl)sulfanyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[(1-cyano-3,3,3-trifluoro-1-phenylprop-1-en-2-yl)sulfanyl]pyridin-1-ium-1-olate
• Synonyms: 2-{[2-cyano-2-phenyl-1-(trifluoromethyl)vinyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01934539
• PubChem SID: 162083100
• PubChem CID: 2781525

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.913321
• LogD (pH = 7.4): 2.9133215
• Log P: 2.9133215
• Molar Refractivity: 80.6787 cm^3
• Polarizability: 28.850027 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true