GRADE & PURITY ≥97%

Synonyms

MFCD01319625 | Ethyl 4-(methylthio)benzoylformate | Ethyl2-(4-(methylthio)phenyl)-2-oxoacetate | Ethyl 4-thiomethylbenzoylformate | Ethyl 2-(4-(methylthio)phenyl)-2-oxoacetate | Ethyl [4-(methylsulfanyl)phenyl](oxo)acetate | FT-0713260 | AAVSFTKDXIEMEI-UH

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD01319625 | Ethyl 4-(methylthio)benzoylformate | Ethyl2-(4-(methylthio)phenyl)-2-oxoacetate | Ethyl 4-thiomethylbenzoylformate | Ethyl 2-(4-(methylthio)phenyl)-2-oxoacetate | Ethyl [4-(methylsulfanyl)phenyl](oxo)acetate | FT-0713260 | AAVSFTKDXIEMEI-UH

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193113
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193113
• Canonical Smiles: CCOC(=O)C(=O)C1=CC=C(C=C1)SC
• IUPAC Name: ethyl 2-(4-methylsulfanylphenyl)-2-oxoacetate
• InChIKey: AAVSFTKDXIEMEI-UHFFFAOYSA-N
• INCHI: 1S/C11H12O3S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCOC(=O)C(=O)C1=CC=C(C=C1)SC
• Molecular Weight: 224.27
• Reaxy-Rn: 2643973
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2643973&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 224.280 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 224.051 Da
• Monoisotopic Mass: 224.051 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 232.000
• 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