6-Acetyl-1H-thieno[2,3-b][1,4]thiazin-2(3H)-one , CAS No.151095-12-4

CAS: 151095-12-4 Cat. No.: A1358862 Molecular Weight: 213.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=C(S1)SCC(=O)N2
• IUPAC Name: 6-acetyl-1H-thieno[2,3-b][1,4]thiazin-2-one
• InChIKey: NFJDUFIHRNIEIY-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO2S2/c1-4(10)6-2-5-8(13-6)12-3-7(11)9-5/h2H,3H2,1H3,(H,9,11)
• Molecular Weight: 213.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazines
• Alternative Parents: Aryl alkyl ketones 2,3,5-trisubstituted thiophenes Alkylarylthioethers 1,4-thiazines Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazine - Aryl thioether - 2,3,5-trisubstituted thiophene - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Para-thiazine - Thiophene - Heteroaromatic compound - Secondary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Thioether - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 213.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 212.992 Da
• Monoisotopic Mass: 212.992 Da
• Topological Polar Surface Area: 99.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 257.000
• 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