2，5-Dimethyl-3-thiofuroylfuran - ≥95% , CAS No.65505-16-0

CAS: 65505-16-0 Cat. No.: D770714 Número EC: 265-796-6 PubChem CID: 53230316

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(O1)C)SC(=O)C2=COC=C2
• IUPAC Name: S-(2,5-dimethylfuran-3-yl) furan-3-carbothioate
• InChIKey: QVKDTUVQQAKGEO-UHFFFAOYSA-N
• INCHI: 1S/C11H10O3S/c1-7-5-10(8(2)14-7)15-11(12)9-3-4-13-6-9/h3-6H,1-2H3
• Isómeros SMILES: CC1=CC(=C(O1)C)SC(=O)C2=COC=C2
• CAS alternativo: 65505-16-0,55764-31-3
• PubChem CID: 53230316

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furan-3-carboxylic acid and derivatives
• Alternative Parents: Aryl thioethers Heteroaromatic compounds Thioesters Carbothioic S-esters Sulfenyl compounds Oxacyclic compounds Carboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furan-3-carboxylic acid or derivatives - Aryl thioether - Heteroaromatic compound - Carbothioic s-ester - Thiocarboxylic acid ester - Oxacycle - Sulfenyl compound - Thiocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as furan-3-carboxylic acid and derivatives. These are aromatic heterocyclic compounds containing a furan ring, which carries a carboxyl group or a derivative thereof at the ring 3-position.
• 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: 222.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 222.035 Da
• Monoisotopic Mass: 222.035 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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