3-(Nitromethyl)-1lambda6-thiolane-1,1-dione - ≥95% , CAS No.17133-79-8

CAS: 17133-79-8 Cat. No.: N1001055 Fórmula: C₅H₉NO₄S Peso molecular: 179.200

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

C1CS(=O)(=O)CC1C[N+](=O)[O-]

IUPAC Name

3-(nitromethyl)thiolane 1,1-dioxide

InChIKey

CWRINNZCUJIOSC-UHFFFAOYSA-N

INCHI

1S/C5H9NO4S/c7-6(8)3-5-1-2-11(9,10)4-5/h5H,1-4H2

Peso molecular

179.200

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: Sulfones C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Thiolane - Sulfone - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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: 179.200 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 179.025 Da
• Monoisotopic Mass: 179.025 Da
• Topological Polar Surface Area: 88.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 247.000
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 17133-79-8, the molecular formula is C5H9NO4S, and the molecular weight is 179.200 g/mol. InChIKey CWRINNZCUJIOSC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.