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

CAS: 5553-31-1 Cat. No.: N1043078 Molecular Weight: 267.78 EC Number: 173-738-5 PubChem CID: 3860935

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCN(C1CCS(=O)(=O)C1)C(=O)CCl
• PubChem CID: 3860935
• Molecular Weight: 267.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiolanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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