Diethyl dithieno[3，2-b:2'，3'-d]thiophene-2，6-dicarboxylate - ≥97% , CAS No.502764-52-5

CAS: 502764-52-5 Cat. No.: D692739 Peso molecular: 340.4 PubChem CID: 11290764

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC2=C(S1)C3=C(S2)C=C(S3)C(=O)OCC
• IUPAC Name: diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
• InChIKey: SXBIAKZMSXMKTA-UHFFFAOYSA-N
• INCHI: 1S/C14H12O4S3/c1-3-17-13(15)9-5-7-11(20-9)12-8(19-7)6-10(21-12)14(16)18-4-2/h5-6H,3-4H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC2=C(S1)C3=C(S2)C=C(S3)C(=O)OCC
• PubChem CID: 11290764
• Peso molecular: 340.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Thienothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Thienothiophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiophenes
• Alternative Parents: Thiophene carboxylic acids and derivatives 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiophene - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thienothiophenes. These are organic compounds containing two thiophene rings fused to each other.
• 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

Propiedades químicas y físicas

• Peso molecular: 340.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 339.99 Da
• Monoisotopic Mass: 339.99 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 392.000
• 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