Acetylthio-PEG4-Alkyne - ≥95% , CAS No.1422540-88-2

CAS: 1422540-88-2 Cat. No.: A405075 Formula: C₁₃H₂₂O₅S Molecular Weight: 290.37

GRADE & PURITY ≥95%

Synonyms

Ethanethioic Acid S-3,6,9,12-Tetraoxapentadec-14-yn-1-yl Ester | S-3,6,9,12-Tetraoxapentadec-14-yn-1-yl Ethanethioate

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Ethanethioic Acid S-3,6,9,12-Tetraoxapentadec-14-yn-1-yl Ester | S-3,6,9,12-Tetraoxapentadec-14-yn-1-yl Ethanethioate

Specifications & Purity

≥95%

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

Pubchem Sid

504772909

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772909

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

• Sensitivity: Light Sensitive,Moisture Sensitive,Heat Sensitive
• 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