Thioacetic acid S-(2-amino-ethyl) ester hydrochloride - ≥95% , CAS No.17612-91-8

CAS: 17612-91-8 Cat. No.: T340735 Molecular Weight: 155.65 EC Number: 839-879-8 PubChem CID: 519453

GRADE & PURITY ≥95%

Synonyms

1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride | AWSDWONPEAAYIB-UHFFFAOYSA-N | S-(2-aminoethyl) ethanethioate hydrochloride; | S-(2-aminoethyl)ethanethioatehydrochloride | S-Acetylcysteamine hydrochloride | S-(2-Aminoethyl) ethanethioate--hydrogen ch

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Application:

Thioacetic Acid S-(2-Aminoethyl) Ester Hydrochloride could be useful reagent in the preparation of psammaplin A analogs, which are potent histone deacetylase inhibitors.

Specifications

Synonyms

1-[(2-aminoethyl)sulfanyl]ethan-1-one hydrochloride | AWSDWONPEAAYIB-UHFFFAOYSA-N | S-(2-aminoethyl) ethanethioate hydrochloride; | S-(2-aminoethyl)ethanethioatehydrochloride | S-Acetylcysteamine hydrochloride | S-(2-Aminoethyl) ethanethioate--hydrogen ch

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190023
• Canonical Smiles: CC(=O)SCCN.Cl
• IUPAC Name: S-(2-aminoethyl) ethanethioate;hydrochloride
• InChIKey: AWSDWONPEAAYIB-UHFFFAOYSA-N
• INCHI: 1S/C4H9NOS.ClH/c1-4(6)7-3-2-5;/h2-3,5H2,1H3;1H
• Isomeric SMILES: CC(=O)SCCN.Cl
• PubChem CID: 519453
• Molecular Weight: 155.65

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 Amino acids and derivatives Sulfenyl compounds Organopnictogen compounds Organic oxides Organic chloride salts Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Amino acid or derivatives - Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Sulfenyl compound - Amine - Organic chloride salt - Hydrocarbon derivative - Organic salt - Organic oxide - Organopnictogen compound - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive.
• Molecular Weight: 155.650 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 155.017 Da
• Monoisotopic Mass: 155.017 Da
• Topological Polar Surface Area: 68.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.700
• 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: 2

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