3-[Bis(methylsulfanyl)methylene]-2，4-pentanedione - ≥97% , CAS No.15908-50-6

CAS: 15908-50-6 Cat. No.: P701015 Molecular Weight: 204.31 PubChem CID: 2778593

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(=O)C(=C(SC)SC)C(=O)C
• IUPAC Name: 3-[bis(methylsulfanyl)methylidene]pentane-2,4-dione
• InChIKey: XWXZIOSTOJKWSB-UHFFFAOYSA-N
• INCHI: 1S/C8H12O2S2/c1-5(9)7(6(2)10)8(11-3)12-4/h1-4H3
• Isomeric SMILES: CC(=O)C(=C(SC)SC)C(=O)C
• PubChem CID: 2778593
• Molecular Weight: 204.31

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: Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Ketones Ketene acetals Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Vinylogous thioester - Alpha-branched alpha,beta-unsaturated-ketone - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Ketene acetal or derivatives - Sulfenyl compound - 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 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: 204.300 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 204.028 Da
• Monoisotopic Mass: 204.028 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 209.000
• 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