3-(1,3-Dithian-2-ylidene)-2,4-pentanedione - ≥98% , CAS No.55727-23-6

CAS: 55727-23-6 Cat. No.: D155195 Molecular Weight: 216.31

GRADE & PURITY ≥98%

Synonyms

SCHEMBL5922461 | PGPIRMKKHQOWIK-UHFFFAOYSA-N | MFCD01096981 | FT-0667724 | Z414323656 | NCGC00333027-01 | AKOS004909299 | T71056 | SY053467 | D4208 | EN300-40817 | 3-(1,3-DITHIAN-2-YLIDENE)-PENTANE-2,4-DIONE | 3-(1,3-dithian-2-ylidene)pentane-2,4-dione |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL5922461 | PGPIRMKKHQOWIK-UHFFFAOYSA-N | MFCD01096981 | FT-0667724 | Z414323656 | NCGC00333027-01 | AKOS004909299 | T71056 | SY053467 | D4208 | EN300-40817 | 3-(1, 3-DITHIAN-2-YLIDENE)-PENTANE-2, 4-DIONE | 3-(1, 3-dithian-2-ylidene)pentane-2, 4-dione |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191063
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191063
• Canonical Smiles: CC(=O)C(=C1SCCCS1)C(=O)C
• IUPAC Name: 3-(1,3-dithian-2-ylidene)pentane-2,4-dione
• InChIKey: PGPIRMKKHQOWIK-UHFFFAOYSA-N
• INCHI: 1S/C9H12O2S2/c1-6(10)8(7(2)11)9-12-4-3-5-13-9/h3-5H2,1-2H3
• Isomeric SMILES: CC(=O)C(=C1SCCCS1)C(=O)C
• Molecular Weight: 216.31
• Reaxy-Rn: 8052948
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8052948&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dithianes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dithianes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dithianes
• Alternative Parents: Vinylogous thioesters Enones Acryloyl compounds Ketones Ketene acetals Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Vinylogous thioester - 1,3-dithiane - Enone - Acryloyl-group - Ketone - Ketene acetal or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dithianes. These are compounds containing a dithiane moiety, which is composed of a cyclohexane core structure wherein two methylene units are replaced by sulfur centres.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 103 °C
• Molecular Weight: 216.300 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.028 Da
• Monoisotopic Mass: 216.028 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• 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