2,6-diamino-4-(1,3-benzodioxol-5-yl)-4H-thiopyran-3,5-dicarbonitrile , CAS No.259654-01-8

CAS: 259654-01-8 Cat. No.: D974604 Molecular Weight: 298.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3C(=C(SC(=C3C#N)N)N)C#N
• IUPAC Name: 2,6-diamino-4-(1,3-benzodioxol-5-yl)-4H-thiopyran-3,5-dicarbonitrile
• InChIKey: ODUCLVRKXPWZOR-UHFFFAOYSA-N
• INCHI: 1S/C14H10N4O2S/c15-4-8-12(9(5-16)14(18)21-13(8)17)7-1-2-10-11(3-7)20-6-19-10/h1-3,12H,6,17-18H2
• Molecular Weight: 298.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Thiopyrans Benzenoids Ketene acetals Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Benzenoid - Thiopyran - Ketene acetal or derivatives - Acetal - Carbonitrile - Oxacycle - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Primary aliphatic amine - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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: 298.320 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 298.052 Da
• Monoisotopic Mass: 298.052 Da
• Topological Polar Surface Area: 143.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 585.000
• 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