Basic information
- Name:
1-Butene,4-isothiocyanato-1-(methylsulfinyl)-
- Superlist Name:
- Sulforaphene
- CAS No.:
592-95-0
- Molecular Structure:
- Formula:
- C6H9NOS2
- Molecular Weight:
- 175.27
- 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.
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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. |