S-acetyl-PEG4-propargyl - ≥98% , CAS No.1422540-88-2

CAS: 1422540-88-2 Cat. No.: S597524 Molecular Weight: 290.37

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

S-acetyl-PEG4-propargyl is a PEG derivative containing a sulfur acetyl group and a propargyl moiety. The sulfur acetyl group can be deprotected to produce a thiol compound. The propargyl group can be reacted with azide-bearing compounds or biomolecules via copper catalyzed azide-alkyne Click Chemistry to yield a stable triazole linkage. The hydrophilic PEG linker increases the water solubility of the compounds in the aqueous media.

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)SCCOCCOCCOCCOCC#C
• IUPAC Name: S-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl] ethanethioate
• InChIKey: IOVXBDYSVBLUMS-UHFFFAOYSA-N
• INCHI: 1S/C13H22O5S/c1-3-4-15-5-6-16-7-8-17-9-10-18-11-12-19-13(2)14/h1H,4-12H2,2H3
• Molecular Weight: 290.37
• Reaxy-Rn: 23366071
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23366071&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Thiocarboxylic acids and derivatives
• Subclass: Thioesters
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioesters
• Alternative Parents: Carbothioic S-esters Sulfenyl compounds Haloacetylenes and derivatives Dialkyl ethers Carboxylic acids and derivatives Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carbothioic s-ester - Thiocarboxylic acid ester - Haloacetylene or derivatives - Acetylide - Sulfenyl compound - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aliphatic acyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Solubility in DMSO, DCM, DMF
• Flash Point(°C): 171 °C
• Molecular Weight: 290.380 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 14
• Exact Mass: 290.119 Da
• Monoisotopic Mass: 290.119 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 261.000
• 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