(1S,2S,3S,6R)-3-{[2-(3-Methyl-3H-Diaziren-3-Yl)Ethyl]Sulfanyl}-7-Oxabicyclo[4.1.0]Hept-4-En-2-Ol

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Properties Simple | Detailed

Formula C10H14N2O2S
IUPAC Name (1r,4s,5s,6s)-4-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]-7-oxabicyclo[4.1.0]hept-2-en-5-ol
Molecular Mass 226.295 g·mol−1
Heat of Formation 189.6 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 272.9 Å 3
Surface Area 247.84 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2s,3s,6r)-3-[2-(3-methyl-1,2-diazirin-3-yl)ethylsulfanyl]-7-oxabicyclo[4.1.0]hept-4-en-2-ol
  • (1s,2s,3s,6r)-3-[2-(3-methyl-3-diazirinyl)ethylthio]-7-oxabicyclo[4.1.0]hept-4-en-2-ol
  • (1s,2s,3s,6r)-3-[2-(3-methyldiazirin-3-yl)ethylsulfanyl]-7-oxabicyclo[4.1.0]hept-4-en-2-ol
  • (1s,2s,3s,6r)-3-[2-(3-methyldiazirin-3-yl)ethylthio]-7-oxabicyclo[4.1.0]hept-4-en-2-ol
  • 2-(3-azibutylthio)-5,6-epoxy-3-cyclohexen-1-ol
  • 2-ateco
  • 7-oxabicyclo(4.1.0)hept-4-en-2-ol, 3-((2-(3-methyl-3h-diazirin-3-yl)ethyl)thio)-, (1alpha,2alpha,3beta,6alpha)- (+-)-
CAS Number(s)
  • 136353-70-3
InChIKey YQXRPUYJCCCKEH-BZNPZCIMSA-N
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