Ethyl 3,3-bis(methylsulfanyl)prop-2-enoate , CAS No.19606-92-9

CAS: 19606-92-9 Cat. No.: E941930 Molecular Weight: 192.300

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=C(SC)SC
• IUPAC Name: ethyl 3,3-bis(methylsulfanyl)prop-2-enoate
• InChIKey: JJORKHOIYUBGBD-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2S2/c1-4-9-6(8)5-7(10-2)11-3/h5H,4H2,1-3H3
• Molecular Weight: 192.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Vinylogous thioesters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Vinylogous thioesters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous thioesters
• Alternative Parents: Enoate esters Acrylic acids and derivatives Ketene acetals Sulfenyl compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous thioester - Acrylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Ketene acetal or derivatives - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Sulfenyl compound - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Organosulfur compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous thioesters. These are organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety.
• 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: 192.300 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 192.028 Da
• Monoisotopic Mass: 192.028 Da
• Topological Polar Surface Area: 76.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 149.000
• 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