1-Isothiocyanato-4-[(R)-Methylsulfinyl]Butane

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Properties Simple | Detailed

Formula C6H11NOS2
IUPAC Name 1-isothiocyanato-4-[(r)-methylsulfinyl]butane
Molecular Mass 177.288 g·mol−1
Heat of Formation -35.6 ± 16.7 kJ·mol−1
Dipole Moment 7.17 ± 1.08 D
Volume 211.53 Å 3
Surface Area 207.74 Å 2
HOMO Energy -8.85 ± 0.55 eV
LUMO Energy -0.24 ± eV
Point Group Symmetry C1
Synonyms
  • (r)-1-isothiocyanato-4-(methylsulfinyl)butane
  • (r)-sulforaphane
  • 4-[(r)-methylsulfinyl]butylimino-thioxo-methane
  • 4-isothiocyanatobutyl methyl (r)-sulfoxide
  • 4-methylsulfinylbutyl isothiocyanate
  • l-sulforaphane
CAS Number(s)
  • 142825-10-3
InChIKey SUVMJBTUFCVSAD-SNVBAGLBSA-N
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