1H-Indene-1,3(2H)-dione, 2-[bis(methylthio)methylene]- , CAS No.65472-87-9

CAS: 65472-87-9 Cat. No.: H1020002 Molecular Weight: 250.34 PubChem CID: 4196794

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSC(=C1C(=O)C2=CC=CC=C2C1=O)SC
• IUPAC Name: 2-[bis(methylsulfanyl)methylidene]indene-1,3-dione
• InChIKey: QEOZFOOXMHVRBO-UHFFFAOYSA-N
• INCHI: 1S/C12H10O2S2/c1-15-12(16-2)9-10(13)7-5-3-4-6-8(7)11(9)14/h3-6H,1-2H3
• Isomeric SMILES: CSC(=C1C(=O)C2=CC=CC=C2C1=O)SC
• PubChem CID: 4196794
• Molecular Weight: 250.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanediones
• Alternative Parents: Aryl ketones Vinylogous thioesters Ketene acetals Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanedione - Aryl ketone - Vinylogous thioester - Ketone - Ketene acetal or derivatives - Sulfenyl compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanediones. These are compounds containing an indane ring bearing two ketone groups.
• 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: 250.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.012 Da
• Monoisotopic Mass: 250.012 Da
• Topological Polar Surface Area: 84.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 328.000
• 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