(2E)-3-Amino-2-{[3,5-Bis(2-Methyl-2-Propanyl)-4-Oxo-2,5-Cyclohexadien-1-Ylidene]Methyl}-3-Sulfanylacrylonitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C18H24N2OS
IUPAC Name (e)-3-amino-2-[(3,5-ditert-butyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-3-sulfanyl-prop-2-enenitrile
Molecular Mass 316.461 g·mol−1
Heat of Formation 26.7 ± 16.7 kJ·mol−1
Dipole Moment 7.77 ± 1.08 D
Volume 409.13 Å 3
Surface Area 345.57 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-3-amino-2-[(3,5-ditert-butyl-4-keto-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-acrylonitrile
  • (e)-3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercaptoprop-2-enenitrile
  • (e)-3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanyl-prop-2-enenitrile
  • (e)-3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanylprop-2-enenitrile
  • 2-propenethioamide, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-cyano-, (e)-
  • 3-amino-2-[(3,5-ditert-butyl-4-keto-1-cyclohexa-2,5-dienylidene)methyl]-3-mercapto-acrylonitrile
  • 3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-mercaptoprop-2-enenitrile
  • 3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanyl-prop-2-enenitrile
  • 3-amino-2-[(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-3-sulfanylprop-2-enenitrile
  • ag 879
  • ag-879
  • alpha-cyano-(3,5-di-t-butyl-4-hydroxy)thiocinnamide
  • tyrphostin ag 879
CAS Number(s)
  • 148741-30-4
InChIKey LCUMYVYIHXYBIA-FOWTUZBSSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N