2,6-Bis(2-Methyl-2-Propanyl)-4-(5-Thioxo-1,3,4-Thiadiazolidin-2-Ylidene)-2,5-Cyclohexadien-1-One

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Properties Simple | Detailed

Formula C16H22N2OS2
IUPAC Name 2,6-ditert-butyl-4-(5-thioxo-1,3,4-thiadiazole-3,4-diium-2-ylidene)cyclohexa-2,5-dien-1-one
Molecular Mass 322.489 g·mol−1
Heat of Formation 57.9 ± 16.7 kJ·mol−1
Dipole Moment 3.15 ± 1.08 D
Volume 399.56 Å 3
Surface Area 336.98 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -1.39 ± eV
Point Group Symmetry C1
Synonyms
  • 2,6-ditert-butyl-4-(5-sulfanylidene-1,3,4-thiadiazolidin-2-ylidene)cyclohexa-2,5-dien-1-one
  • 2,6-ditert-butyl-4-(5-thioxo-1,3,4-thiadiazolidin-2-ylidene)-1-cyclohexa-2,5-dienone
  • 2,6-ditert-butyl-4-(5-thioxo-1,3,4-thiadiazolidin-2-ylidene)cyclohexa-2,5-dien-1-one
  • 5p-531s
InChIKey ZWXYGCBYURUOON-UHFFFAOYSA-N
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