N-(2-oxothiolan-3-yl)butanamide - ≥97% , CAS No.39837-08-6

CAS: 39837-08-6 Cat. No.: N1011969 PubChem CID: 4428038

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

INHIBITOR

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)NC1CCSC1=O
• IUPAC Name: N-(2-oxothiolan-3-yl)butanamide
• InChIKey: IMJUOGHALGXOSS-UHFFFAOYSA-N
• INCHI: 1S/C8H13NO2S/c1-2-3-7(10)9-6-4-5-12-8(6)11/h6H,2-5H2,1H3,(H,9,10)
• Isómeros SMILES: CCCC(=O)NC1CCSC1=O
• CAS alternativo: 39837-08-6
• PubChem CID: 4428038

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-acyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-acyl-alpha amino acids and derivatives
• Alternative Parents: N-acyl amines Thiolanes Carbothioic S-lactones Thiolactones Thioesters Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: N-acyl-alpha amino acid or derivatives - Fatty amide - N-acyl-amine - Fatty acyl - Thiolane - Carbothioic s-lactone - Secondary carboxylic acid amide - Thiocarboxylic acid ester - Thiolactone - Carboxamide group - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
• 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: 187.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 187.067 Da
• Monoisotopic Mass: 187.067 Da
• Topological Polar Surface Area: 71.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1