2H-Thieno[2，3-D][1，3]Oxazine-2，4(1H)-Dione - ≥98% , CAS No.103979-54-0

CAS: 103979-54-0 Cat. No.: H725150 Número EC: 808-843-3 PubChem CID: 10877539

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CSC2=C1C(=O)OC(=O)N2
• IUPAC Name: 1H-thieno[2,3-d][1,3]oxazine-2,4-dione
• InChIKey: YPNJLKYQXUBRHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H3NO3S/c8-5-3-1-2-11-4(3)7-6(9)10-5/h1-2H,(H,7,9)
• Isómeros SMILES: C1=CSC2=C1C(=O)OC(=O)N2
• CAS alternativo: 103979-54-0
• PubChem CID: 10877539

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Heteroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Heteroaromatic compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Heteroaromatic compounds
• Alternative Parents: Vinylogous amides Thiophenes Lactones Oxacyclic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Heteroaromatic compound - Vinylogous amide - Thiophene - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an 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

Propiedades químicas y físicas

• Peso molecular: 169.160 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.983 Da
• Monoisotopic Mass: 168.983 Da
• Topological Polar Surface Area: 83.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 218.000
• 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