GRADE & PURITY ≥97%

Synonyms

[bis(methylsulfanyl)methylidene]propanedinitrile | 2-cyano-3 | J-506255 | ([bis(methylthio)methylene] malononitrile) | 1,1-dicyano-2,2-bis-methylthioethylene | CDS1_000246 | FICQFRCPSFCFBY-UHFFFAOYSA-N | 2-cyano-3,3-bis(methylthio)propenenitrile | Maybrid

Storage

Room temperature

Shipped In

Normal

Overview

2-[Bis(methylthio)methylene]malononitrile is used as pharmaceutical intermediate.

Specifications

Synonyms

[bis(methylsulfanyl)methylidene]propanedinitrile | 2-cyano-3 | J-506255 | ([bis(methylthio)methylene] malononitrile) | 1, 1-dicyano-2, 2-bis-methylthioethylene | CDS1_000246 | FICQFRCPSFCFBY-UHFFFAOYSA-N | 2-cyano-3, 3-bis(methylthio)propenenitrile | Maybrid

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504756428
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756428
• Canonical Smiles: CSC(=C(C#N)C#N)SC
• IUPAC Name: 2-[bis(methylsulfanyl)methylidene]propanedinitrile
• InChIKey: FICQFRCPSFCFBY-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
• Isomeric SMILES: CSC(=C(C#N)C#N)SC
• WGK Germany: 3
• Molecular Weight: 170.26
• Reaxy-Rn: 471443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=471443&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ketene acetals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ketene acetals
• Intermediate Tree Nodes: Not available
• Direct Parent: Ketene acetals
• Alternative Parents: Sulfenyl compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketene acetal or derivatives - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
• 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

• Melt Point(°C): 79-84°C
• Molecular Weight: 170.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 169.997 Da
• Monoisotopic Mass: 169.997 Da
• Topological Polar Surface Area: 98.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 213.000
• 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