2-(2-Oxopropyl)-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione - ≥97% , CAS No.40506-05-6

CAS: 40506-05-6 Cat. No.: O1069787 Número EC: 983-168-6 PubChem CID: 706033

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O
• IUPAC Name: 1,1-dioxo-2-(2-oxopropyl)-1,2-benzothiazol-3-one
• InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO4S/c1-7(12)6-11-10(13)8-4-2-3-5-9(8)16(11,14)15/h2-5H,6H2,1H3
• Isómeros SMILES: CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O
• CAS alternativo: 40506-05-6
• PubChem CID: 706033

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Benzenoids Organosulfonic acids and derivatives Ketones Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ketone - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur 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: 239.250 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 239.025 Da
• Monoisotopic Mass: 239.025 Da
• Topological Polar Surface Area: 79.900 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 423.000
• 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