1,1-Dioxo-2,5-dihydro-1lambda6-thiophene-3-carboxylic acid - ≥95% , CAS No.267667-78-7

CAS: 267667-78-7 Cat. No.: D1007772 Molecular Weight: 162.170 EC Number: 836-378-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C=C(CS1(=O)=O)C(=O)O
• IUPAC Name: 1,1-dioxo-2,5-dihydrothiophene-3-carboxylic acid
• InChIKey: GSPYMZGNJJKNFW-UHFFFAOYSA-N
• INCHI: 1S/C5H6O4S/c6-5(7)4-1-2-10(8,9)3-4/h1H,2-3H2,(H,6,7)
• Molecular Weight: 162.170

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dihydrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dihydrothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dihydrothiophenes
• Alternative Parents: Sulfones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Sulfone - 2,5-dihydrothiophene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydrothiophenes. These are compounds containing a dihydrothiophene moiety, which is a thiophene derivative with only one double bond.
• 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: 162.170 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.999 Da
• Monoisotopic Mass: 161.999 Da
• Topological Polar Surface Area: 79.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 279.000
• 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