Ethyl ((4-cyano-3-((2-ethoxy-2-oxoethyl)thio)-5-isothiazolyl)thio)acetate , CAS No.311333-74-1

CAS: 311333-74-1 Cat. No.: E988287 Molecular Weight: 346.500 EC Number: 649-049-5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=C(C(=NS1)SCC(=O)OCC)C#N
• IUPAC Name: ethyl 2-[[4-cyano-3-(2-ethoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetate
• InChIKey: UBZJVVBKPRCRAD-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O4S3/c1-3-17-9(15)6-19-11-8(5-13)12(21-14-11)20-7-10(16)18-4-2/h3-4,6-7H2,1-2H3
• Molecular Weight: 346.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Dicarboxylic acids and derivatives Thiazoles Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Nitriles Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Dicarboxylic acid or derivatives - Azole - Thiazole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Sulfenyl compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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

Chemical and Physical Properties

• Molecular Weight: 346.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 346.012 Da
• Monoisotopic Mass: 346.012 Da
• Topological Polar Surface Area: 168.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 413.000
• 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