Erucin

Base Information

• Chemical Name: Erucin
• CAS No.: 4430-36-8
• Molecular Formula: C6H11 N S2
• Molecular Weight: 161.292
• Hs Code.: 2930909090
• European Community (EC) Number: 630-604-5
• UNII: CTE370DL3U
• DSSTox Substance ID: DTXSID80196117
• Nikkaji Number: J682.484F
• Wikipedia: Erucin
• Wikidata: Q27275769
• Pharos Ligand ID: N4A3AYY8WFR9
• Metabolomics Workbench ID: 46196
• ChEMBL ID: CHEMBL2151143
• Mol file: 4430-36-8.mol

Synonyms:erucin

Chemical Property of Erucin

Chemical Property:

• Vapor Pressure: 0.034mmHg at 25°C
• Melting Point: 50 °C
• Boiling Point: 250.6°Cat760mmHg
• Flash Point: 105.4°C
• PSA: 69.75000
• Density: 1.03g/cm³
• LogP: 2.23240
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 161.03329170
• Heavy Atom Count: 9
• Complexity: 97.2

Purity/Quality:

97% ^*data from raw suppliers

4-(Methylthiol)-1-(isothiocyanato)butane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSCCCCN=C=S
• Uses: 4-(Methylthiol)-1-(isothiocyanato)butane is a non-competitive antagonists of the aryl hydrocarbon (Ah) receptor.

Technology Process of Erucin

There total 1 articles about Erucin 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: 45.0%

potassium thioacyanate (333-20-0) + S-methylthiolanium fluorosulphate → thiophene (110-01-0) + methyl thiocyanate (556-64-9) + erucin (4430-36-8) + 4-(methylthio)butyl thiocyanate (41756-12-1)

Guidance literature:

In N,N-dimethyl-formamide; at 70 ℃; for 7h; Yields of byproduct given;

Reference yield: 100.0%

erucin (4430-36-8) → D,L-sulforaphane (4478-93-7)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 0.5h;

DOI:10.1016/S0223-5234(03)00141-7

Reference yield: 92.0%

erucin (4430-36-8) + 3-(perfluorophenyl)-1,4,2-dioxazole-5-one → C13H11F5N2OS2

Guidance literature:

With carbonyl(5,10,15,20-tetraphenylporphyrinato)ruthenium(II); In toluene; at 20 ℃; for 4h;

DOI:10.3390/biom10050769

upstream raw materials:

potassium thioacyanate

Downstream raw materials:

N-benzyl-N'-(4-methylsulfanyl-butyl)-thiourea

R-sulforaphane

(S)-Sulforaphane

D,L-sulforaphane