2-Cyanoethyl (1E)-N-[(Methylcarbamoyl)Oxy]Ethanimidothioate

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Formula C7H11N3O2S
IUPAC Name 2-cyanoethyl (1e)-n-(methylcarbamoyloxy)ethanimidothioate
Molecular Mass 201.246 g·mol−1
Heat of Formation -94.6 ± 16.7 kJ·mol−1
Dipole Moment 5.77 ± 1.08 D
Volume 241.21 Å 3
Surface Area 241.17 Å 2
HOMO Energy -8.94 ± 0.55 eV
LUMO Energy 2.42 ± eV
Point Group Symmetry C1
Synonyms
  • 3-thiapentan-2-one, 5-cyano-, o-(methylcarbamoyl)oxime
  • [1-(2-cyanoethylsulfanyl)ethylideneamino] n-methylcarbamate
  • acetimidic acid, n-((methylcarbamoyl)oxy)thio-, ester with 3-mercaptopropionitrile
  • ethanimidothioic acid, n-(((methylamino)carbonyl)oxy)-, 2-cyanoethyl ester
  • n-methylcarbamic acid [1-(2-cyanoethylthio)ethylideneamino] ester
  • s-2-cyanoethyl-n-((methylcarbamoyl)oxy)thio(1,2-)-acetamidate
  • sd 17250w
  • shell 17250
  • shell sd 17250
  • thiocarboxime
CAS Number(s)
  • 25171-63-5
InChIKey IWRFWZPCCDGEFJ-UXBLZVDNSA-N
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