(2E)-3-Amino-2-[(E)-(3-Hydroxy-4-Oxo-2,5-Cyclohexadien-1-Ylidene)Methyl]-3-Sulfanylacrylonitrile

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Formula C10H8N2O2S
IUPAC Name (e)-3-amino-2-[(e)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfanyl-prop-2-enenitrile
Molecular Mass 220.248 g·mol−1
Heat of Formation 48.9 ± 16.7 kJ·mol−1
Dipole Moment 7.44 ± 1.08 D
Volume 253.93 Å 3
Surface Area 238.91 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy 1.57 ± eV
Point Group Symmetry C1
Synonyms
  • 3-amino-2-[(3-hydroxy-4-keto-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-acrylonitrile
  • 3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercaptoprop-2-enenitrile
  • 3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanyl-prop-2-enenitrile
  • 3-amino-2-[(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanylprop-2-enenitrile
  • alpha-cyano-(3,4-dihydroxy)thiocinnamide
CAS Number(s)
  • 122520-86-9
InChIKey CTSHLCWTPAQAAB-HCUSPQTFSA-N
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