4-Methoxybutanethioamide - ≥95% , CAS No.955399-21-0

CAS: 955399-21-0 Cat. No.: M979563 Fórmula: C₅H₁₁NOS Peso molecular: 133.210 Número CE: 119-006-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COCCCC(=S)N
• IUPAC Name: 4-methoxybutanethioamide
• InChIKey: QKKIPHYCDHJMAF-UHFFFAOYSA-N
• INCHI: 1S/C5H11NOS/c1-7-4-2-3-5(6)8/h2-4H2,1H3,(H2,6,8)
• Peso molecular: 133.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Thioamides

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Thioamides
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioamides
• Alternative Parents: Thiocarboxylic acid amides Dialkyl ethers Thiocarbonyl compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thioamide - Thiocarboxylic acid amide - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Thiocarbonyl group - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Descrição: This compound belongs to the class of organic compounds known as thioamides. These are organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic groups.
• 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: 133.210 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 133.056 Da
• Monoisotopic Mass: 133.056 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.800
• 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