Methyl thioglycolate - ≥96% , CAS No.2365-48-2

CAS: 2365-48-2 Cat. No.: M103140 Formula: C₃H₆O₂S Molecular Weight: 106.14 Beilstein Registry Number: 506259 EC Number: 219-121-7

GRADE & PURITY ≥96%

Synonyms

METHYL THIOGLYCOLATE | AKOS000120592 | EC 219-121-7 | Methyl sulfanylacetate # | MKIJJIMOAABWGF-UHFFFAOYSA- | EN300-21066 | methyl 2-sulfanylethanoate | Methyl sulfanylacetate | USAF EK-7119 | FT-0628216 | NCGC00090993-02 | Methyl ester of thioglycolic ac

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Methyl mercaptoacetate reacts with the non-protein component of a novel antitumor antibiotic, a tumor suppressor protein, to form a 1:1 adduct. It reacts with isothiocyanate to form rhodanine.

Specifications

Synonyms

METHYL THIOGLYCOLATE | AKOS000120592 | EC 219-121-7 | Methyl sulfanylacetate # | MKIJJIMOAABWGF-UHFFFAOYSA- | EN300-21066 | methyl 2-sulfanylethanoate | Methyl sulfanylacetate | USAF EK-7119 | FT-0628216 | NCGC00090993-02 | Methyl ester of thioglycolic ac

Specifications & Purity

≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

488182308

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182308

Canonical Smiles

COC(=O)CS

IUPAC Name

methyl 2-sulfanylacetate

InChIKey

MKIJJIMOAABWGF-UHFFFAOYSA-N

INCHI

1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3

Isomeric SMILES

COC(=O)CS

WGK Germany

1

RTECS

AI7350000

UN Number

1992

Molecular Weight

106.14

Beilstein

506259

Reaxy-Rn

506259

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506259&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Monocarboxylic acids and derivatives Alkylthiols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Alkylthiol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Associated Targets(Human)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive，Moisture sensitive
• Refractive Index: 1.464-1.467
• Flash Point(°F): 132.8 °F
• Flash Point(°C): 56℃
• Boil Point(°C): 42-43°C
• Melt Point(°C): -24°C
• Molecular Weight: 106.150 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 106.009 Da
• Monoisotopic Mass: 106.009 Da
• Topological Polar Surface Area: 27.300 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 52.800
• 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