(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene

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Names

[ CAS No. ]:
592-95-0

[ Name ]:
(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene

[Synonym ]:
4-isothiocyanato-1-(methylsulfinyl)-1-buten
S-SULFORAPHENE
(1E)-4-Isothiocyanato-1-(methylsulfinyl)-1-butene
SULFORAPHENE,L
4-methylsulfinyl-3-butenyl isothiocyanate
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-, (1E)-
RAPHANIN
L-SULFORAPHENE
L-SULPHORAPHENE
4-Methylsulfinyl-3-butenyl-isothiocyanat (Sulphoraphen)
SULFORAPHANE,DL-(SH)
sativin

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
362.2±42.0 °C at 760 mmHg

[ Molecular Formula ]:
C6H9NOS2

[ Molecular Weight ]:
175.272

[ Flash Point ]:
172.8±27.9 °C

[ Exact Mass ]:
175.012558

[ PSA ]:
80.73000

[ LogP ]:
0.47

[ Vapour Pressure ]:
0.0±0.8 mmHg at 25°C

[ Index of Refraction ]:
1.567

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
NX8944000
CHEMICAL NAME :
Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester
CAS REGISTRY NUMBER :
592-95-0
LAST UPDATED :
199206
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C6-H9-N-O-S2
MOLECULAR WEIGHT :
175.28

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
10 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
85GDA2 "CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980- Volume(issue)/page/year: 8(2),357,1982

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

  • 4-(METHYLTHIO)-3-BUTENYLISOTHIOCYANATE
  • glucoraphenin

DownStream

Related Compounds

  • Decahydro-4-isothiocyanato-1,1,4,7-tetramethyl-1H-cycloprop[e]azulene
  • (E)-N-(4-((tert-butyldimethylsilyl)oxy)benzylidene)-4-fluoroaniline
  • 2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(4-tert-butylphenyl)methylidene]acetohydrazide
  • 4-isothiocyanato-1-(1-phenylcyclohexyl)piperidine
  • (1E)-1-Bromo-1-butene
  • (1E)-2-CYANO-2-[4-(1,1-DIMETHYLETHYL)PHENYL]-1-(1,3,4-TRIMETHYL-1H-PYRAZOL-5-YL)ETHENYL 2,2-DIMETHYLPROPANOATE
  • 3-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-6-ethyl-2-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
  • 2-(Chloromethyl)-5,6-difluoro-1-[[2-(trimethylsilyl)ethoxy]methyl]-1H-benzimidazole
  • tert-butyl 4-(3-thienyl)-3,6-dihydropyridine-1(2H)-carboxylate
  • 4-(2-{[(Benzyloxy)carbonyl]amino}ethyl)cyclohexane-1-carboxylic acid
  • 4-Amino-2-(4-chlorophenyl)butan-2-ol
  • N-(1-cyanocyclopentyl)-2-({1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}oxy)acetamide
  • 5-[(1R)-1-aminoethyl]thiophene-2-carbonitrile
  • 2-(1H-pyrazol-4-ylamino)ethanol
  • 3-Amino-1-(2,3-dihydro-1H-isoindol-1-yl)-1-propanone
  • N-[cyano(3,4,5-trimethoxyphenyl)methyl]-4-methylbenzamide