2-(Amino(methylthio)methylene)malononitrile - ≥95% , CAS No.18071-20-0

CAS: 18071-20-0 Cat. No.: M692123 Molecular Weight: 139.18 PubChem CID: 4409233

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.2

Names and Identifiers

• Canonical Smiles: CSC(=C(C#N)C#N)N
• IUPAC Name: 2-[amino(methylsulfanyl)methylidene]propanedinitrile
• InChIKey: GSJVFTMCJWHRNL-UHFFFAOYSA-N
• INCHI: 1S/C5H5N3S/c1-9-5(8)4(2-6)3-7/h8H2,1H3
• Isomeric SMILES: CSC(=C(C#N)C#N)N
• PubChem CID: 4409233
• Molecular Weight: 139.18

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 Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketene acetal or derivatives - Sulfenyl compound - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - 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

• Molecular Weight: 139.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 139.02 Da
• Monoisotopic Mass: 139.02 Da
• Topological Polar Surface Area: 98.900 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 205.000
• 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