4-[[[(2-Carboxyethyl)thio]thioxomethyl]thio]-4-cyanopentanoic acid - ≥95% , CAS No.2055041-03-5

CAS: 2055041-03-5 Cat. No.: C467186 Peso molecular: 307.41 Número EC: 820-173-3

GRADE & PURITY ≥95%

Synonyms

4-[[[(2-Carboxyethyl)thio]thioxomethyl]thio]-4-cyanopentanoic acid | SCHEMBL18586309 | 4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid | 4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid, 95% | MFCD28385788 | DTXSID10

Storage

Room temperature

Descripción general

Description

A stable, trithiocarbonate chain transfer agent (CTA), also referred to as a RAFT agent, which can control chain growth in free radical polymerization producing polymers with well-defined molecular weights and low polydispersities.4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid may be used to control homo- andco-polymerization of acrylic acids, acrylates, acrylamides, styrenes, methacrylates, and methacrylamides. It is soluble in aqueous and organic media (amphiphilic).

Specifications

Sinónimos

4-[[[(2-Carboxyethyl)thio]thioxomethyl]thio]-4-cyanopentanoic acid | SCHEMBL18586309 | 4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid | 4-((((2-Carboxyethyl)thio)carbonothioyl)thio)-4-cyanopentanoic acid, 95% | MFCD28385788 | DTXSID10

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(CCC(=O)O)(C#N)SC(=S)SCCC(=O)O
• IUPAC Name: 4-(2-carboxyethylsulfanylcarbothioylsulfanyl)-4-cyanopentanoic acid
• InChIKey: CTLAWKZAJCYIFX-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO4S3/c1-10(6-11,4-2-7(12)13)18-9(16)17-5-3-8(14)15/h2-5H2,1H3,(H,12,13)(H,14,15)
• Isómeros SMILES: CC(CCC(=O)O)(C#N)SC(=S)SCCC(=O)O
• Peso molecular: 307.41
• Reaxy-Rn: 31416126
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31416126&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Thia fatty acids
• Alternative Parents: Methyl-branched fatty acids Dicarboxylic acids and derivatives Sulfenyl compounds Nitriles Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl-branched fatty acid - Thia fatty acid - Branched fatty acid - Dicarboxylic acid or derivatives - Sulfenyl compound - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thia fatty acids. These are fatty acid derivatives obtained by insertion of a sulfur atom at specific positions in the chain.
• 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

Propiedades químicas y físicas

• Punto de inflamación (°F): Not applicable
• Punto de inflamación (°C): Not applicable
• Punto de fusión (°C): 101-106℃
• Peso molecular: 307.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 307.001 Da
• Monoisotopic Mass: 307.001 Da
• Topological Polar Surface Area: 181.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 390.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1