3-{2-[(4-Methylphenyl)Sulfanyl]Ethyl}-1,2,3-Oxadiazol-3-Ium-5-Olate

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Properties Simple | Detailed

Formula C11H17N2O2S+
IUPAC Name 3-[2-(4-methylphenyl)sulfanylethyl]oxadiazol-3-ium-5-olate
Molecular Mass 241.330 g·mol−1
Heat of Formation 52.8 ± 16.7 kJ·mol−1
Dipole Moment 8.16 ± 1.08 D
Volume 278.2 Å 3
Surface Area 250.43 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2-(4-methylphenyl)thioethyl)-5-sydnone
  • 3-[2-(4-methylphenyl)sulfanylethyl]-1,2,3-oxadiazol-3-ium-5-olate
  • 3-[2-[(4-methylphenyl)thio]ethyl]-5-oxadiazol-3-iumolate
  • 3-[2-[(4-methylphenyl)thio]ethyl]oxadiazol-3-ium-5-olate
  • 3-mptes
  • sydnone, 3-(2-((4-methylphenyl)thio)ethyl)-
CAS Number(s)
  • 96991-48-9
InChIKey ABEBSOCCFCCWFY-UHFFFAOYSA-N
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