Cyanomethylethanethioate - ≥95% , CAS No.59463-56-8

CAS: 59463-56-8 Cat. No.: C700973 Fórmula: C₄H₅NOS Peso molecular: 115.15 PubChem CID: 2777649

GRADE & PURITY ≥95%

Synonyms

S-(Cyanomethyl) ethanethioate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

S-(Cyanomethyl) ethanethioate

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

CC(=O)SCC#N

IUPAC Name

S-(cyanomethyl) ethanethioate

InChIKey

XMDLKUYYOPPWRL-UHFFFAOYSA-N

INCHI

1S/C4H5NOS/c1-4(6)7-3-2-5/h3H2,1H3

Isómeros SMILES

CC(=O)SCC#N

PubChem CID

2777649

Peso molecular

115.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Thiocarboxylic acids and derivatives
      • Subclass Thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Thiocarboxylic acids and derivatives
• Subclass: Thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioesters
• Alternative Parents: Carbothioic S-esters Sulfenyl compounds Nitriles Carboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Sulfenyl compound - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thioesters. These are organic compounds containing an ester of thiocarboxylic acid, with the general structure RC(=S)XR' (R=H, alkyl, aryl; R'=alkyl, aryl; X=O,S).
• 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: 115.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 115.009 Da
• Monoisotopic Mass: 115.009 Da
• Topological Polar Surface Area: 66.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 112.000
• 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