2,2-dimethyl-3,4-dihydro-2H-1lambda4-benzothiopyran-1,4-dione - ≥98% , CAS No.13189-17-8

CAS: 13189-17-8 Cat. No.: D935303 Molecular Weight: 208.280 EC Number: 848-329-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1(CC(=O)C2=CC=CC=C2S1=O)C
• IUPAC Name: 2,2-dimethyl-1-oxo-3H-thiochromen-4-one
• InChIKey: WOOJHNTVFKIULA-UHFFFAOYSA-N
• INCHI: 1S/C11H12O2S/c1-11(2)7-9(12)8-5-3-4-6-10(8)14(11)13/h3-6H,7H2,1-2H3
• Molecular Weight: 208.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Aryl alkyl ketones Thiopyrans Benzenoids Sulfoxides Sulfinyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl alkyl ketone - Aryl ketone - Benzenoid - Thiopyran - Sulfoxide - Ketone - Sulfinyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
• 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: 208.280 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 208.056 Da
• Monoisotopic Mass: 208.056 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 283.000
• 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