1-Isothiocyanato-4-(Methylsulfonyl)Butane

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Properties Simple | Detailed

Formula C6H11NO2S2
IUPAC Name 1-isothiocyanato-4-methylsulfonyl-butane
Molecular Mass 193.287 g·mol−1
Heat of Formation -255.4 ± 16.7 kJ·mol−1
Dipole Moment 9.04 ± 1.08 D
Volume 226.84 Å 3
Surface Area 224.53 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • 1-isothiocyanato-4-methylsulfonylbutane
  • 4-mesylbutylimino-thioxo-methane
  • butane, 1-isothiocyanato-4-(methylsulfonyl)-
  • erysolin
  • erysoline
  • sdccgmls-0066701.p001
CAS Number(s)
  • 504-84-7
InChIKey WNCZPWWLBZOFJL-UHFFFAOYSA-N
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