S-[2-(acetylamino)ethyl] 3-oxobutanethioate - ≥98% , CAS No.23255-41-6

CAS: 23255-41-6 Cat. No.: S995983 Peso molecular: 203.260 Número EC: EINECS245-526-3

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)CC(=O)SCCNC(=O)C
• IUPAC Name: S-(2-acetamidoethyl) 3-oxobutanethioate
• InChIKey: JFTGQZKJAXFLDQ-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h3-5H2,1-2H3,(H,9,11)
• Peso molecular: 203.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acyl thioesters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acyl thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acyl thioesters
• Alternative Parents: 1,3-dicarbonyl compounds Acetamides Thioesters Secondary carboxylic acid amides Ketones Carbothioic S-esters Sulfenyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl thioester - 1,3-dicarbonyl compound - Acetamide - Carboxamide group - Ketone - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Carbothioic s-ester - Sulfenyl compound - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fatty acyl thioesters. These are thioester derivatives of a fatty acid with the general formula RC(=O)SR', where R is the fatty acyl chain.
• 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

Propiedades químicas y físicas

• Peso molecular: 203.260 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 203.062 Da
• Monoisotopic Mass: 203.062 Da
• Topological Polar Surface Area: 88.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 215.000
• 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