Dimethyl 2,2'-thiodiacetate - ≥98% , CAS No.16002-29-2

CAS: 16002-29-2 Cat. No.: D587476 Molecular Weight: 178.21 EC Number: ‘240-135-4

GRADE & PURITY ≥98%

Synonyms

DTXSID10166787 | methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate | MFCD00234244 | SCHEMBL11056301 | Acetic acid, 2,2'-thiobis-, dimethyl ester | Q63396573 | Acetic acid, 2,2'-thiobis-, 1,1'-dimethyl ester | FS-5499 | methoxycarbonylmethyl sulfide | Dimethy

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

DTXSID10166787 | methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate | MFCD00234244 | SCHEMBL11056301 | Acetic acid, 2, 2'-thiobis-, dimethyl ester | Q63396573 | Acetic acid, 2, 2'-thiobis-, 1, 1'-dimethyl ester | FS-5499 | methoxycarbonylmethyl sulfide | Dimethy

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504755800
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755800
• Canonical Smiles: COC(=O)CSCC(=O)OC
• IUPAC Name: methyl 2-(2-methoxy-2-oxoethyl)sulfanylacetate
• InChIKey: ZQUQLLPRRJVUES-UHFFFAOYSA-N
• INCHI: 1S/C6H10O4S/c1-9-5(7)3-11-4-6(8)10-2/h3-4H2,1-2H3
• Isomeric SMILES: COC(=O)CSCC(=O)OC
• Molecular Weight: 178.21
• Reaxy-Rn: 1775711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1775711&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiodiacetic acid derivatives
• Alternative Parents: Methyl esters Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Thiodiacetic_acid - Methyl ester - Carboxylic acid ester - Dialkylthioether - Sulfenyl compound - Thioether - 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 thiodiacetic acid derivatives. These are compounds containing a thiodiacetic acid group (or esters/salts thereof) which is made up of two 2-sulfanylacetic (OC(=O)CS) acid moieties sharing their sulfur atom.
• 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

• Molecular Weight: 178.210 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 178.03 Da
• Monoisotopic Mass: 178.03 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 130.000
• 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

References

1. Xiafen Hu, Xiang Li, Huimin Yang, Chengjia Xu, Weiqiang Xiong, Xiang Guo, Changsheng Xie, Dawen Zeng.  (2022)  Active W Sites Promoted by Defect Engineering Enhanced C2H6S3 Sensing Performance of WO3 Nanosheets.  ACS Sensors,      [PMID:35734877] [10.1021/acssensors.2c00487]

2. Qu Huan, Dai Ludan, Guo Zhen, Wang Junjie, Zhang Xiu, Chen Wenjuan, Chen Yang.  (2024)  Antifungal activity of dimethyl trisulfide and potential biocontrol against Alternaria alternata on postharvest Lycium barbarum.  EUROPEAN JOURNAL OF PLANT PATHOLOGY,      [PMID:] [10.1007/s10658-024-02972-4]