Allyl thioacetate , CAS No.355644

CAS: 355644 Cat. No.: A1264588 Fórmula: C₅H₈OS Peso molecular: 116.18

Storage

Room temperature

Shipped In

Normal

Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Nomes e identificadores

Sorrisos canónicos

CC(=O)SCC=C

IUPAC Name

S-prop-2-enyl ethanethioate

InChIKey

MIRAUQNBKACECA-UHFFFAOYSA-N

INCHI

1S/C5H8OS/c1-3-4-7-5(2)6/h3H,1,4H2,2H3

Peso molecular

116.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Thiocarboxylic acids and derivatives
      • Subclass Thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Thiocarboxylic acids and derivatives
• Subclass: Thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioesters
• Alternative Parents: Carbothioic S-esters Allyl sulfur compounds Sulfenyl compounds Carboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Allyl sulfur compound - Carbothioic s-ester - Thiocarboxylic acid ester - Sulfenyl compound - Carboxylic acid derivative - 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 thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
• 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: 116.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.03 Da
• Monoisotopic Mass: 116.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 78.100
• 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