MS-1254 , CAS No.61363-62-0

CAS: 61363-62-0 Cat. No.: M1307621 Fórmula: C₆H₁₀O₃S Peso molecular: 162.21 PubChem CID: 3761561

Storage

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Shipped In

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Specifications

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

• Sorrisos canónicos: CC(=O)CSCC(=O)OC
• IUPAC Name: methyl 2-(2-oxopropylsulfanyl)acetate
• InChIKey: BMYZBKVJSRJYEY-UHFFFAOYSA-N
• INCHI: 1S/C6H10O3S/c1-5(7)3-10-4-6(8)9-2/h3-4H2,1-2H3
• SMILES isoméricas: CC(=O)CSCC(=O)OC
• PubChem CID: 3761561
• Peso molecular: 162.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Ketones Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Ketone - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Propriedades químicas e físicas

• Peso molecular: 162.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 162.035 Da
• Monoisotopic Mass: 162.035 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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