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| CAS No.: | 592-95-0 |
|---|---|
| Name: | Sulforaphene |
| Molecular Structure: | |
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| 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 |
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- 51598-96-0
4-methylsulfanyl-3-butenyl isothiocyanate
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In methanol |
- 28463-24-3
4-methylsulfinyl-3-butenyl glucosinolate
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| Conditions | Yield |
|---|---|
| With myrosinase; water |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In ethanol; water at 20℃; for 5h; | 69.3% |
| Conditions | Yield |
|---|---|
| at 26℃; for 168h; Mechanism; Concentration; |
| Conditions | Yield |
|---|---|
| at 26℃; for 168h; Mechanism; Concentration; |
| Conditions | Yield |
|---|---|
| With triethylamine In ethanol; i-Amyl alcohol at 40℃; for 1h; |
- 592-95-0
4-methylsulfinyl-3-butenyl isothiocyanate
| 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: 4.11×10-5 mmHg 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. |