Ethyl 4-(ethylthio)benzoylformate - ≥95% , CAS No.300355-73-1

CAS: 300355-73-1 Cat. No.: E1013218 Summenformel: C₁₂H₁₄O₃S Molekulargewicht: 238.31 PubChem CID: 24722266

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC(=O)C(=O)C1=CC=C(C=C1)SCC

IUPAC Name

ethyl 2-(4-ethylsulfanylphenyl)-2-oxoacetate

InChIKey

HTHJFEBXJXKUHL-UHFFFAOYSA-N

INCHI

1S/C12H14O3S/c1-3-15-12(14)11(13)9-5-7-10(8-6-9)16-4-2/h5-8H,3-4H2,1-2H3

Isomere SMILES

CCOC(=O)C(=O)C1=CC=C(C=C1)SCC

PubChem CID

24722266

Molekulargewicht

238.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Aryl ketones Alkylarylthioethers Alpha-keto acids and derivatives Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Benzoyl - Aryl ketone - Thiophenol ether - Alkylarylthioether - Alpha-keto acid - Keto acid - Carboxylic acid ester - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 238.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 238.066 Da
• Monoisotopic Mass: 238.066 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 245.000
• 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