3-metilbutanotioato de S-metilo - ≥95% , CAS No.23747-45-7

CAS: 23747-45-7 Cat. No.: S735859 Peso molecular: 132.22 Número EC: 245-863-6 PubChem CID: 90246

GRADE & PURITY ≥95%

Storage

Conservar a 2-8°C,Desecado

Shipped In

Hielo húmedo

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, Desecado

Enviado en

Hielo húmedo

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)CC(=O)SC
• IUPAC Name: S-methyl 3-methylbutanethioate
• InChIKey: MPLWTJZAFOVXKP-UHFFFAOYSA-N
• INCHI: 1S/C6H12OS/c1-5(2)4-6(7)8-3/h5H,4H2,1-3H3
• Isómeros SMILES: CC(C)CC(=O)SC
• PubChem CID: 90246
• Peso molecular: 132.22

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: Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acyl thioester - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - 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: 132.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 132.061 Da
• Monoisotopic Mass: 132.061 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 78.600
• 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