4-Methylthio-3-Butenyl Isothiocyanate

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Properties Simple | Detailed

Formula C6H9NS2
IUPAC Name (e)-4-isothiocyanato-1-methylsulfanyl-but-1-ene
Molecular Mass 159.272 g·mol−1
Heat of Formation 179.5 ± 16.7 kJ·mol−1
Dipole Moment 4.18 ± 1.08 D
Volume 200.64 Å 3
Surface Area 202.3 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -0.18 ± eV
Point Group Symmetry C1
Synonyms
  • (e)-4-isothiocyanato-1-(methylthio)but-1-ene
  • (e)-4-isothiocyanato-1-methylsulfanyl-but-1-ene
  • (e)-4-isothiocyanato-1-methylsulfanylbut-1-ene
  • 1-butene, 4-isothiocyanato-1-(methylthio)-
  • 4-(methylthio)but-3-enylimino-thioxo-methane
  • 4-isothiocyanato-1-(methylthio)-1-butene
  • 4-isothiocyanato-1-(methylthio)but-1-ene
  • 4-isothiocyanato-1-methylsulfanyl-but-1-ene
  • 4-isothiocyanato-1-methylsulfanylbut-1-ene
  • [(e)-4-(methylthio)but-3-enyl]imino-thioxo-methane
CAS Number(s)
  • 51598-96-0
InChIKey RYSPJKHYSHFYEB-HWKANZROSA-N
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Elements H S C N