Entadamide A - ≥95% , CAS No.100477-88-1

CAS: 100477-88-1 Cat. No.: E1307803 分子式: C₆H₁₁NO₂S 分子量: 161.22

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• カノニカル・スマイル: CS/C=C/C(=O)NCCO
• IUPAC Name: (E)-N-(2-hydroxyethyl)-3-methylsulfanylprop-2-enamide
• InChIKey: NBRCIHAGNJRRRI-GORDUTHDSA-N
• INCHI: 1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+
• 分子量: 161.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 分類 Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols
            • Level7 N-acylethanolamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines - 1,2-aminoalcohols
• Direct Parent: N-acylethanolamines
• Alternative Parents: Vinylogous thioesters Acrylic acids and derivatives Thioenol ethers Secondary carboxylic acid amides Sulfenyl compounds Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: N-acylethanolamine - Vinylogous thioester - Acrylic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Thioenolether - Carboxylic acid derivative - Sulfenyl compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organic oxide - Alcohol - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
• 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

化学的性質と物理的性質

• 分子量: 161.220 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 161.051 Da
• Monoisotopic Mass: 161.051 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1