CAS No.592-95-0,Sulforaphene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	592-95-0
Name:	Sulforaphene
Article Data:	1

Formula:	C₆H₉NOS₂
Molecular Weight:	175.276
Synonyms:	Isothiocyanicacid, 4-(methylsulfinyl)-3-butenyl ester (7CI,8CI);Sulforaphen (6CI);4-Methylsulfinylbut-3-enyl isothiocyanate;Raphanin;Sulforaphene;
Density:	1.16 g/cm³
Boiling Point:	362.2 °C at 760 mmHg
Flash Point:	172.8 °C
Solubility:	Soluble in methanol or DMSO; slightly soluble in water
Appearance:	Slightly yellowish liquid.
PSA:	80.73000
LogP:	2.23720

Synthetic route

: 51598-96-0
4-methylsulfanyl-3-butenyl isothiocyanate

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

Conditions

Conditions	Yield
With dihydrogen peroxide In methanol

: 28463-24-3
4-methylsulfinyl-3-butenyl glucosinolate

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

Conditions

Conditions	Yield
With myrosinase; water

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

: 75-08-1
ethanethiol

: C8H15NOS3

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water at 20℃; for 5h;	69.3%

: 67-56-1
methanol

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

A: C7H13NO2S2

B: C7H13NO2S2

Conditions

Conditions	Yield
at 26℃; for 168h; Mechanism; Concentration;

...Expand

: 64-17-5
ethanol

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

A: C8H15NO2S2

B: C8H15NO2S2

Conditions

Conditions	Yield
at 26℃; for 168h; Mechanism; Concentration;

...Expand

: 61-90-5
L-leucine

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

A: C12H22N2O3S2

B: C12H22N2O3S2

Conditions

Conditions	Yield
With triethylamine In ethanol; i-Amyl alcohol at 40℃; for 1h;

...Expand

: 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate

Reaxys ID: 33307562: Reaxys ID: 33307562

Reaxys ID: 33307541: Reaxys ID: 33307541

Conditions

Conditions	Yield
With sodium hydrogencarbonate In ethanol; water

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Specification

The Sulforaphene with the CAS number 592-95-0 is also called 1-Butene,4-isothiocyanato-1-(methylsulfinyl)-. Both the systematic name and IUPAC name are 4-isothiocyanato-1-methylsulfinylbut-1-ene. Its molecular formula is C₆H₉NOS₂. The product category is Miscellaneous Natural Products.

The properties of the Sulforaphene are: (1)ACD/LogP: 0.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.47; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 1.34; (6)ACD/BCF (pH 7.4): 1.34; (7)ACD/KOC (pH 5.5): 42.82; (8)ACD/KOC (pH 7.4): 42.82; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 80.73 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 49.16 cm³; (15)Molar Volume: 150.6 cm³; (16)Polarizability: 19.49×10^-24cm³; (17)Surface Tension: 46.2 dyne/cm; (18)Enthalpy of Vaporization: 58.41 kJ/mol; (19)Vapour Pressure: 4.11×10^-5mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/CC\C=C\S(=O)C
(2)InChI: InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
(3)InChIKey: QKGJFQMGPDVOQE-UHFFFAOYAU

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	10mg/kg (10mg/kg)		"CRC Handbook of Antibiotic Compounds," Vols.1- , Berdy, J., Boca Raton, FL, CRC Press, 1980Vol. 8(2), Pg. 357, 1982.