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

CAS: 16002-29-2 Cat. No.: D587476 Formule: C₆H₁₀O₄S Poids moléculaire: 178.21 Numéro CE: ‘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

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

504755800

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755800

Sourires canoniques

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

Isomères SMILES

COC(=O)CSCC(=O)OC

Poids moléculaire

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
    • Classe Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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

Propriétés chimiques et physiques

• Poids moléculaire: 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 16002-29-2, the molecular formula is C6H10O4S, and the molecular weight is 178.21 g/mol. InChIKey ZQUQLLPRRJVUES-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.