3,3′-Dithiobis(propionitrile) - ≥98% , CAS No.42841-31-6

CAS: 42841-31-6 Cat. No.: D472453 Molecular Weight: 172.27 EC Number: 626-024-7

GRADE & PURITY ≥98%

Synonyms

SCHEMBL97778 | AKOS015912865 | 3,3-Dithiobis(propionitrile),98% | 3,3'-Dithiobis(propionitrile), 98% | 3-(2-cyano-ethyldisulfanyl)-propionitrile | 3,3'-dithiobispropanonitrile | 3-[(2-cyanoethyl)disulfanyl]propanenitrile | Dithiodipropionitrile | DTXSID10

Storage

Room temperature

Specifications

Synonyms

SCHEMBL97778 | AKOS015912865 | 3, 3-Dithiobis(propionitrile), 98% | 3, 3'-Dithiobis(propionitrile), 98% | 3-(2-cyano-ethyldisulfanyl)-propionitrile | 3, 3'-dithiobispropanonitrile | 3-[(2-cyanoethyl)disulfanyl]propanenitrile | Dithiodipropionitrile | DTXSID10

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CSSCCC#N)C#N
• IUPAC Name: 3-(2-cyanoethyldisulfanyl)propanenitrile
• InChIKey: HHEYGEJOMQFDFN-UHFFFAOYSA-N
• INCHI: 1S/C6H8N2S2/c7-3-1-5-9-10-6-2-4-8/h1-2,5-6H2
• Isomeric SMILES: C(CSSCCC#N)C#N
• WGK Germany: 3
• RTECS: UG1750000
• Molecular Weight: 172.27
• Reaxy-Rn: 1853729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1853729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Organic disulfides
      • Subclass Dialkyldisulfides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Organic disulfides
• Subclass: Dialkyldisulfides
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyldisulfides
• Alternative Parents: Sulfenyl compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyldisulfide - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Molecular Weight: 172.300 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 172.013 Da
• Monoisotopic Mass: 172.013 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 141.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1