3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-ol 1,1-dioxide , CAS No.1030422-61-7

CAS: 1030422-61-7 Cat. No.: D1012930 PubChem CID: 19738003

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1C(C2=C(C=CS2)S(=O)(=O)N1)O
• IUPAC Name: 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-e]thiazin-4-ol
• InChIKey: KEPIKQKCKNDGKJ-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO3S2/c8-4-3-7-12(9,10)5-1-2-11-6(4)5/h1-2,4,7-8H,3H2
• Isómeros SMILES: C1C(C2=C(C=CS2)S(=O)(=O)N1)O
• PubChem CID: 19738003

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazines
• Alternative Parents: Organosulfonamides 1,2-thiazines Thiophenes Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazine - Ortho-thiazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiophene - Heteroaromatic compound - Secondary alcohol - Azacycle - Organic oxide - Organic oxygen compound - Alcohol - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienothiazines. These are heterocyclic compounds containing a thiophene ring fused to a thiazine. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazine is a 6-membered ring consisting of four carbon, one nitrogen and one sulfur 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

Propiedades químicas y físicas

• Peso molecular: 205.300 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 204.987 Da
• Monoisotopic Mass: 204.987 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1