Basic information
- Name:
Butane,1-isothiocyanato-4-(methylsulfinyl)-
- Superlist Name:
- DL-Sulforaphane
- CAS No.:
4478-93-7
- Molecular Structure:
- Formula:
- C6H11NOS2
- Molecular Weight:
- 177.29
- Synonyms:
- Sulforaphane;4-Methylsulfinylbutyl isothiocyanate;Sulforaphan (6CI);Isothiocyanicacid, 4-(methylsulfinyl)butyl ester (8CI);
- Density:
- 1.17 g/cm3
- Boiling Point:
- 368.2 °C at 760 mmHg
- Flash Point:
- 176.5 °C
- Solubility:
- DMSO: 40 mg/mL, soluble
- Appearance:
- Light yellow liquid
- Safety Description:
- 23-24/25 Details
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Specification
The CAS registry number of DL-Sulforaphane is 4478-93-7. The IUPAC name is 1-isothiocyanato-4-methylsulfinylbutane. In addition, the molecular formula is C6H11NOS2 and the molecular weight is 177.29. It is also called Butane,1-isothiocyanato-4-(methylsulfinyl)-. What's more, it is a kind of light yellow liquid and belongs to the classes of Sulphur Derivatives; Miscellaneous Natural Products; All Inhibitors; Inhibitors; Sulfur & Selenium Compounds; Antitumour.
Physical properties about this chemical are: (1)ACD/LogP: 0.23; (2)ACD/LogD (pH 5.5): 0.23; (3)ACD/LogD (pH 7.4): 0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 31.61; (7)ACD/KOC (pH 7.4): 31.61; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 80.73 Å2; (11)Index of Refraction: 1.566; (12)Molar Refractivity: 49.16 cm3; (13)Molar Volume: 150.6 cm3; (14)Polarizability: 19.49 ×10-24cm3; (15)Surface Tension: 46.2 dyne/cm; (16)Density: 1.17 g/cm3; (17)Flash Point: 176.5 °C; (18)Enthalpy of Vaporization: 59.06 kJ/mol; (19)Boiling Point: 368.2 °C at 760 mmHg; (20)Vapour Pressure: 2.75E-05 mmHg at 25°C.
Uses of DL-Sulforaphane: it can be used to treat esophageal cancer, lung and colon cancer, breast cancer, liver cancer and colorectal cancer. And it can indirectly increase the oxidation resistance of animal cell.
When you are using this chemical, please be cautious about it as the following:
During using it, do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer). And you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N\CCCCS(=O)C
(2)InChI: InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
(3)InChIKey: SUVMJBTUFCVSAD-UHFFFAOYAY