3-[(2-Cyanoethyl)disulfanyl]propanenitrile

Base Information

• Chemical Name: 3-[(2-Cyanoethyl)disulfanyl]propanenitrile
• CAS No.: 42841-31-6
• Molecular Formula: C6H8 N2 S2
• Molecular Weight: 172.275
• Hs Code.: 2930909090
• European Community (EC) Number: 626-024-7
• DSSTox Substance ID: DTXSID10195532
• Nikkaji Number: J32.960F
• Wikidata: Q83068506
• Mol file: 42841-31-6.mol

Synonyms:42841-31-6;3-[(2-cyanoethyl)disulfanyl]propanenitrile;Propionitrile, dithiodi-;Dithiodipropionitrile;3-(2-cyanoethyldisulfanyl)propanenitrile;3,3'-Dithiobis(propionitrile);USAF HA-6;BRN 1853729;di-(2-cyanoethyl) disulfide;SCHEMBL97778;3,3'-dithiobispropanonitrile;3,3'-Dithiodipropiononitrile;DTXSID10195532;Propanenitrile, 3,3'-dithiobis-;3,3-Dithiobis(propionitrile),98%;AKOS015912865;3,3'-Dithiobis(propionitrile), 98%;AS-60029;3-(2-cyano-ethyldisulfanyl)-propionitrile;LS-124926;CS-0236998;EN300-176287

Chemical Property of 3-[(2-Cyanoethyl)disulfanyl]propanenitrile

Chemical Property:

• Melting Point: 48-51 °C(lit.)
• Boiling Point: 361.8°Cat760mmHg
• Flash Point: 172.6°C
• PSA: 98.18000
• Density: 1.21g/cm³
• LogP: 2.19516
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 172.01289061
• Heavy Atom Count: 10
• Complexity: 141

Purity/Quality:

98%Min ^*data from raw suppliers

3-[(2-Cyanoethyl)disulfanyl]propanenitrile ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(CSSCCC#N)C#N
• Uses: 3-[(2-Cyanoethyl)disulfanyl]propanenitrile is used in preparation of inhibitor containing diazole or tetrazole structure of oxygen group element for targeting kidney glutaminase allosteric site.

Technology Process of 3-[(2-Cyanoethyl)disulfanyl]propanenitrile

There total 5 articles about 3-[(2-Cyanoethyl)disulfanyl]propanenitrile 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: 89.0%

S‐(2‐cyanoethyl)isothiouronium chloride (6634-40-8) → 3,3’-dithiobis(propionitrile) (42841-31-6)

Guidance literature:

With sodium perborate; sodium hydroxide; In dichloromethane; water; at 0 ℃; for 5h;

DOI:10.1016/S0040-4020(97)00924-1

Reference yield: 67.0%

bromopropionitrile (2417-90-5) → 3,3’-dithiobis(propionitrile) (42841-31-6)

Guidance literature:

With silica gel; at 20 ℃; for 0.0833333h;

DOI:10.1080/10426500701567269

Reference yield:

acrylonitrile (107-13-1,25014-41-9) → 3-mercaptopropionitrile (1001-58-7) + 3,3’-dithiobis(propionitrile) (42841-31-6)

Guidance literature:

With sodium hydrogen sulfide; sulfur; sodium hydroxide; In water; at 45 - 50 ℃; for 4.5h; Inert atmosphere; Autoclave;

upstream raw materials:

3-mercaptopropionitrile

S‐(2‐cyanoethyl)isothiouronium chloride

acrylonitrile

bromopropionitrile

Downstream raw materials:

dimethyl dithiobispropionimidate

3-mercaptopropionitrile

4-Methoxyphenyl isothiocyanate