(6Z)-6-(4-Methyl-5-Thioxo-1,2,4-Triazolidin-3-Ylidene)-2,4-Cyclohexadien-1-One

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Properties Simple | Detailed

Formula C9H9N3OS
IUPAC Name (6z)-6-(4-methyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
Molecular Mass 207.252 g·mol−1
Heat of Formation 203.7 ± 16.7 kJ·mol−1
Dipole Moment 2.74 ± 1.08 D
Volume 232.06 Å 3
Surface Area 220.31 Å 2
HOMO Energy -8.76 ± 0.55 eV
LUMO Energy -1.82 ± eV
Point Group Symmetry C1
Synonyms
  • (6z)-6-(4-methyl-5-thioxo-1,2,4-triazolidin-3-ylidene)-1-cyclohexa-2,4-dienone
  • (6z)-6-(4-methyl-5-thioxo-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
  • 6-(4-methyl-5-sulfanylidene-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
  • 6-(4-methyl-5-thioxo-1,2,4-triazolidin-3-ylidene)-1-cyclohexa-2,4-dienone
  • 6-(4-methyl-5-thioxo-1,2,4-triazolidin-3-ylidene)cyclohexa-2,4-dien-1-one
  • cds1_000985
  • zero/006510
InChIKey QKZNUBOSTFRZRF-SOFGYWHQSA-N
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