N-Butyl-2-chloro-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide - ≥98% , CAS No.5553-31-1

CAS: 5553-31-1 Cat. No.: N1043078 Peso molecular: 267.78 Número EC: 173-738-5 PubChem CID: 3860935

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• IUPAC Name: N-butyl-2-chloro-N-(1,1-dioxothiolan-3-yl)acetamide
• InChIKey: VKMJMESXFCNSSL-UHFFFAOYSA-N
• INCHI: 1S/C10H18ClNO3S/c1-2-3-5-12(10(13)7-11)9-4-6-16(14,15)8-9/h9H,2-8H2,1H3
• Isómeros SMILES: CCCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• PubChem CID: 3860935
• Peso molecular: 267.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thiolanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiolanes
• Alternative Parents: Tertiary carboxylic acid amides Sulfones Chloroacetamides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Chloroacetamide - Sulfone - Tertiary carboxylic acid amide - Thiolane - Carboxamide group - Carboxylic acid derivative - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur 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: 267.770 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 267.07 Da
• Monoisotopic Mass: 267.07 Da
• Topological Polar Surface Area: 62.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 336.000
• 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