3-(2-Oxo-1,3-oxazolidin-3-yl)propanethioamide - ≥95% , CAS No.127914-07-2

CAS: 127914-07-2 Cat. No.: O974395 Peso molecular: 174.220 Número EC: 837-159-8

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC(=O)N1CCC(=S)N
• IUPAC Name: 3-(2-oxo-1,3-oxazolidin-3-yl)propanethioamide
• InChIKey: SULKXIVKCYZPHN-UHFFFAOYSA-N
• INCHI: 1S/C6H10N2O2S/c7-5(11)1-2-8-3-4-10-6(8)9/h1-4H2,(H2,7,11)
• Peso molecular: 174.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azolidines
      • Subclass Oxazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azolidines
• Subclass: Oxazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxazolidinones
• Alternative Parents: Thioamides Carbamate esters Thiocarboxylic acid amides Oxacyclic compounds Azacyclic compounds Thiocarbonyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxazolidinone - Thioamide - Carbamic acid ester - Thiocarboxylic acid amide - Oxacycle - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Thiocarbonyl group - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as oxazolidinones. These are compounds containing an oxazolidinone moiety, which is an oxazolidine bearing a ketone 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

Propiedades químicas y físicas

• Peso molecular: 174.220 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 174.046 Da
• Monoisotopic Mass: 174.046 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 183.000
• 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