2-(3,3-Bis(methylthio)-1-phenylallylidene)malononitrile

Base Information

• Chemical Name: 2-(3,3-Bis(methylthio)-1-phenylallylidene)malononitrile
• CAS No.: 64608-21-5
• Molecular Formula: C14H12N2S2
• Molecular Weight: 272.38848
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID90369193
• Nikkaji Number: J922.258H
• Mol file: 64608-21-5.mol

Synonyms:64608-21-5;2-(3,3-bis(methylthio)-1-phenylallylidene)malononitrile;starbld0009297;DTXSID90369193;WFOZCGRIXYRGGN-UHFFFAOYSA-N;[1-Phenyl-3,3-bis(methylthio)-2-propenylidene]malononitrile;4,4-Bis(methylthio)-2-phenyl-1,3-butadien-1,1-dicarbonitrile,98%;4,4-Bis(methylthio)-2-phenylbuta-1,3-diene-1,1-dicarbonitrile;[3,3-Bis(methylsulfanyl)-1-phenylprop-2-en-1-ylidene]propanedinitrile

Chemical Property of 2-(3,3-Bis(methylthio)-1-phenylallylidene)malononitrile

Chemical Property:

• Vapor Pressure: 2.7E-05mmHg at 25°C
• Melting Point: 117 °C
• Boiling Point: 357.6°C at 760 mmHg
• Flash Point: 170.1°C
• PSA: 98.18000
• Density: 1.214g/cm³
• LogP: 4.05476
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 272.04419074
• Heavy Atom Count: 18
• Complexity: 415

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC(=CC(=C(C#N)C#N)C1=CC=CC=C1)SC

Technology Process of 2-(3,3-Bis(methylthio)-1-phenylallylidene)malononitrile

There total 2 articles about 2-(3,3-Bis(methylthio)-1-phenylallylidene)malononitrile 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: 96.0%

carbon disulfide (75-15-0,12122-00-8) + 2-(1-phenylethylidene)propanedinitrile (5447-87-0) + methyl iodide (74-88-4) → 2-(3,3-bis(methylthio)-1-phenylallylidene)malononitrile (64608-21-5)

Guidance literature:

2-(1-phenylethylidene)propanedinitrile; With sodium hydride; In tetrahydrofuran; at 0 - 5 ℃;

carbon disulfide; In tetrahydrofuran;

methyl iodide; In tetrahydrofuran; at 0 - 20 ℃; for 3.5h;

DOI:10.1039/d0ob00998a

Reference yield:

→ 2-(3,3-bis(methylthio)-1-phenylallylidene)malononitrile (64608-21-5)

Guidance literature:

Reference yield: 85.0%

2-(3,3-bis(methylthio)-1-phenylallylidene)malononitrile (64608-21-5) → 6-Bromo-2-methylsulfanyl-4-phenyl-nicotinonitrile (96902-02-2)

Guidance literature:

With hydrogen bromide; In chloroform; for 0.166667h;

upstream raw materials:

carbon disulfide

2-(1-phenylethylidene)propanedinitrile

methyl iodide

Downstream raw materials:

2,6-Bis-methylsulfanyl-4-phenyl-nicotinonitrile

4-Phenyl-1,2-dihydro-6-methylthio-2-oxo-pyridin-3-carbonitril

2,5-Dibromo-6-methylsulfanyl-4-phenyl-nicotinonitrile

2-(2-Chloro-3,3-bis-methylsulfanyl-1-phenyl-allylidene)-malononitrile