2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]-

Base Information

• Chemical Name: 2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]-
• CAS No.: 72314-64-8
• Molecular Formula: C7H11NS
• Molecular Weight: 141.237
• DSSTox Substance ID: DTXSID30454537
• Nikkaji Number: J728.352K
• Mol file: 72314-64-8.mol

Synonyms:72314-64-8;2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]-;2-(t-butyl)thioacrylonitrile;SCHEMBL11275345;2-(tert-Butylthio)propenenitrile;DTXSID30454537

Chemical Property of 2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]-

Chemical Property:

• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 141.06122053
• Heavy Atom Count: 9
• Complexity: 156

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)SC(=C)C#N

Technology Process of 2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]-

There total 2 articles about 2-Propenenitrile, 2-[(1,1-dimethylethyl)thio]- 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:

rel-(1R,4R,9R)-9-(tert-butylthio)-2-formyl-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile (118043-06-4) → 2-(t-butylthio)acrylonitrile (72314-64-8) + β-naphthaldehyde (66-99-9)

Guidance literature:

In chloroform-d1; at 50 ℃; for 45h; Rate constant; Product distribution; further times, half life time;

Reference yield:

rel-(1R,4R,9R)-1-acetyl-9-(tert-butylthio)-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile (118139-69-8) → 1'-naphthacetophenone (941-98-0) + 2-(t-butylthio)acrylonitrile (72314-64-8)

Guidance literature:

In chloroform-d1; at 50 ℃; for 360h; Rate constant; Product distribution; further times, half life time;

Reference yield: 92.0%

2-(t-butylthio)acrylonitrile (72314-64-8) + 1-chloro-2,2-difluorovinyl phenyl selenide (102688-07-3) → 2-chloro-3,3-difluoro-2-phenylseleno-1-tert-butylthio-1-cyanocyclobutane (102688-22-2,102688-23-3)

Guidance literature:

at 120 ℃; for 10h; in sealed ampoule;

DOI:10.1016/S0040-4020(01)97193-5

upstream raw materials:

rel-(1R,4R,9R)-9-(tert-butylthio)-2-formyl-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile

rel-(1R,4R,9R)-1-acetyl-9-(tert-butylthio)-1,4-dihydro-1,4-ethanonaphthalene-9-carbonitrile

Downstream raw materials:

5-tert-Butylthio-2,3-diphenyl-5-isoxazolidin-carbonitril

4-tert-Butylthio-2,t-3-diphenyl-r-4-isoxazolidincarbonitril

4-tert-Butylthio-2,c-3-diphenyl-r-4-isoxazolidincarbonitril

2,3-dihydro-2-cyano-2-(tert-butylthio)benzothiophene