Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate - ≥96% , CAS No.1198-44-3

CAS: 1198-44-3 Cat. No.: E696895 Molecular Weight: 188.24 PubChem CID: 256936

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CSCCC1=O
• IUPAC Name: ethyl 4-oxothiane-3-carboxylate
• InChIKey: FXADJIANKOBZGT-UHFFFAOYSA-N
• INCHI: 1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3
• Isomeric SMILES: CCOC(=O)C1CSCCC1=O
• PubChem CID: 256936
• Molecular Weight: 188.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thianes
• Alternative Parents: 1,3-dicarbonyl compounds Cyclic ketones Carboxylic acid esters Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3-dicarbonyl compound - Thiane - Cyclic ketone - Ketone - Carboxylic acid ester - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - 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 thianes. These are heterocyclic compounds containing a saturated six-member ring with five carbon atoms 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

Chemical and Physical Properties

• Molecular Weight: 188.250 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 188.051 Da
• Monoisotopic Mass: 188.051 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 191.000
• 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