3,3'-Thiodipropionic Acid Dimethyl Ester - ≥98%(GC) , CAS No.4131-74-2

CAS: 4131-74-2 Cat. No.: D154896 Summenformel: C₈H₁₄O₄S Molekulargewicht: 206.26 EG-Nummer: 223-948-9

GRADE & PURITY ≥98%(GC)

Synonyms

dimethyl 3,3'-thiodipropanoate | Thiodipropionic acid dimethyl ester | ZINCBORATE | Dimethyl 3,3'-thiobispropionate | NSC 2244 | Propanoic acid, 3,3'-thiobis-, 1,1'-dimethyl ester | T0901 | Z102926714 | 4QNZ5WYE92 | MYWWWNVEZBAKHR-UHFFFAOYSA- | 3-Hydroxy-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

dimethyl 3,3'-thiodipropanoate | Thiodipropionic acid dimethyl ester | ZINCBORATE | Dimethyl 3,3'-thiobispropionate | NSC 2244 | Propanoic acid, 3,3'-thiobis-, 1,1'-dimethyl ester | T0901 | Z102926714 | 4QNZ5WYE92 | MYWWWNVEZBAKHR-UHFFFAOYSA- | 3-Hydroxy-

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488185460
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185460
• Kanonisches Lächeln: COC(=O)CCSCCC(=O)OC
• IUPAC Name: methyl 3-(3-methoxy-3-oxopropyl)sulfanylpropanoate
• InChIKey: MYWWWNVEZBAKHR-UHFFFAOYSA-N
• INCHI: 1S/C8H14O4S/c1-11-7(9)3-5-13-6-4-8(10)12-2/h3-6H2,1-2H3
• Isomere SMILES: COC(=O)CCSCCC(=O)OC
• Molekulargewicht: 206.26
• Reaxy-Rn: 1781561
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1781561&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Methyl esters Sulfenyl compounds Dialkylthioethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dicarboxylic acid or derivatives - 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
• Beschreibung: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

Zugehörige Ziele (menschlich)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.48
• Siedepunkt (°C): 164°C/18mmHg(lit.)
• Molekulargewicht: 206.260 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 206.061 Da
• Monoisotopic Mass: 206.061 Da
• Topological Polar Surface Area: 77.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 152.000
• 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

Referenzen

1. Han Hu, Qingyang Luan, Jiayi Li, Chen Lin, Xingyu Ouyang, Dong-Qing Wei, Jinggang Wang, Jin Zhu.  (2023)  High-Molecular-Weight and Light-Colored Disulfide-Bond-Embedded Polyesters: Accelerated Hydrolysis Triggered by Redox Responsiveness.  BIOMACROMOLECULES,      [PMID:37946491] [10.1021/acs.biomac.3c00691]

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 4131-74-2, the molecular formula is C8H14O4S, and the molecular weight is 206.26 g/mol. InChIKey MYWWWNVEZBAKHR-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.