Sulforaphene

Base Information

• Chemical Name: Sulforaphene
• CAS No.: 592-95-0
• Molecular Formula: C6H9NOS2
• Molecular Weight: 175.276
• European Community (EC) Number: 889-720-1
• Nikkaji Number: J6.766K,J2.323.671K
• Wikipedia: Raphanin
• Wikidata: Q7294040
• Metabolomics Workbench ID: 44964
• ChEMBL ID: CHEMBL49659
• Mol file: 592-95-0.mol

Synonyms:sulforaphene;sulphoraphene

Chemical Property of Sulforaphene

Chemical Property:

• Appearance/Colour: Slightly yellowish liquid.
• Vapor Pressure: 4.11E-05mmHg at 25°C
• Refractive Index: 1.566
• Boiling Point: 362.2 °C at 760 mmHg
• Flash Point: 172.8 °C
• PSA: 80.73000
• Density: 1.16 g/cm³
• LogP: 2.23720
• Storage Temp.: Refrigerator, Under inert atmosphere
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly), Ethylacetate (S
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 175.01255626
• Heavy Atom Count: 10
• Complexity: 182

Purity/Quality:

≥98% ^*data from raw suppliers

Sulforaphene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)C=CCCN=C=S
• Isomeric SMILES: CS(=O)/C=C/CCN=C=S
• Uses: Sulforaphene is an extract from the seeds of Raphanus sativus and displays anti-inflammatory and anti-cancer activity.

Technology Process of Sulforaphene

There total 2 articles about Sulforaphene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

4-methylsulfanyl-3-butenyl isothiocyanate (51598-96-0) → 4-methylsulfinyl-3-butenyl isothiocyanate (592-95-0)

Guidance literature:

With dihydrogen peroxide; In methanol;

DOI:10.1021/jf073123c

Reference yield:

4-methylsulfinyl-3-butenyl glucosinolate (28463-24-3) → 4-methylsulfinyl-3-butenyl isothiocyanate (592-95-0)

Guidance literature:

With myrosinase; water;

DOI:10.1021/jf073123c

upstream raw materials:

4-methylsulfanyl-3-butenyl isothiocyanate

4-methylsulfinyl-3-butenyl glucosinolate

Refernces