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1-Butene,4-isothiocyanato-1-(methylsulfinyl)- (592-95-0)

Identification
Name:1-Butene,4-isothiocyanato-1-(methylsulfinyl)-
Synonyms:Isothiocyanicacid, 4-(methylsulfinyl)-3-butenyl ester (7CI,8CI);Sulforaphen (6CI);4-Methylsulfinylbut-3-enyl isothiocyanate;Raphanin;Sulforaphene;
CAS:592-95-0
Molecular Formula: C6H9NOS2
Molecular Weight: 175.27176
InChI: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
Molecular Structure: (C6H9NOS2) Isothiocyanicacid, 4-(methylsulfinyl)-3-butenyl ester (7CI,8CI);Sulforaphen (6CI);4-Methylsulfinylbu...
Properties
Density:1.16 g/cm3
Refractive index:1.566
Water Solubility:Soluble in methanol or DMSO; slightly soluble in water
Solubility:Soluble in methanol or DMSO; slightly soluble in water
Appearance:Slightly yellowish liquid.
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.

Safety Data
 

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