4H,6H,7H-thieno(3,2-c)pyran-4,6-dione - ≥95% , CAS No.1233478-91-5

CAS: 1233478-91-5 Cat. No.: H931895 Molecular Weight: 168.170 EC Number: 869-844-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C2=C(C=CS2)C(=O)OC1=O
• IUPAC Name: 7H-thieno[3,2-c]pyran-4,6-dione
• InChIKey: WRNGVVSWLBTGHT-UHFFFAOYSA-N
• INCHI: 1S/C7H4O3S/c8-6-3-5-4(1-2-11-5)7(9)10-6/h1-2H,3H2
• Molecular Weight: 168.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrans
• Alternative Parents: Pyrans Thiophenes Heteroaromatic compounds Carboxylic acid anhydrides Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienopyran - Pyran - Heteroaromatic compound - Thiophene - Carboxylic acid anhydride - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrans. These are heterocyclic compounds containing a thiophene ring fused to a pyran ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.
• 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: 168.170 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 167.988 Da
• Monoisotopic Mass: 167.988 Da
• Topological Polar Surface Area: 71.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 214.000
• 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