S-(2-Acetamidoethyl) cyclohexanecarbothioate - ≥97% , CAS No.143765-02-0

CAS: 143765-02-0 Cat. No.: S1341118 Formule: C₁₁H₁₉NO₂S Poids moléculaire: 229.34 PubChem CID: 71345257

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CC(=O)NCCSC(=O)C1CCCCC1
• IUPAC Name: S-(2-acetamidoethyl) cyclohexanecarbothioate
• InChIKey: CGDLYRNYJORDEX-UHFFFAOYSA-N
• INCHI: 1S/C11H19NO2S/c1-9(13)12-7-8-15-11(14)10-5-3-2-4-6-10/h10H,2-8H2,1H3,(H,12,13)
• Isomères SMILES: CC(=O)NCCSC(=O)C1CCCCC1
• PubChem CID: 71345257
• Poids moléculaire: 229.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Acetamides
• Alternative Parents: Thioesters Secondary carboxylic acid amides Carbothioic S-esters Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Acetamide - Carbothioic s-ester - Thiocarboxylic acid ester - Secondary carboxylic acid amide - Sulfenyl compound - Thiocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 229.340 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 229.114 Da
• Monoisotopic Mass: 229.114 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 225.000
• 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

Foire aux questions

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