Thioxanthen-9-one 10,10-dioxide , CAS No.3166-15-2

CAS: 3166-15-2 Cat. No.: T1331396 Molecular Weight: 244.27

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3S2(=O)=O
• IUPAC Name: 10,10-dioxothioxanthen-9-one
• InChIKey: DRIRMYPZOAOUPR-UHFFFAOYSA-N
• INCHI: 1S/C13H8O3S/c14-13-9-5-1-3-7-11(9)17(15,16)12-8-4-2-6-10(12)13/h1-8H
• Molecular Weight: 244.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans
        • Level5 Thioxanthenes
          • Level6 Thioxanthones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Thioxanthenes
• Direct Parent: Thioxanthones
• Alternative Parents: Aryl ketones Benzenoids Sulfones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthone - Aryl ketone - Benzenoid - Sulfone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthones. These are compounds containing a thioxanthene moiety which bears an ketone group.
• 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: 244.270 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 244.019 Da
• Monoisotopic Mass: 244.019 Da
• Topological Polar Surface Area: 59.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 388.000
• 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