2，3-Dihydro-1-benzofuran-5-carbothioamide - ≥97% , CAS No.306936-08-3

CAS: 306936-08-3 Cat. No.: D699987 Peso molecular: 179.23 Número EC: 639-279-4 PubChem CID: 2736118

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: C1COC2=C1C=C(C=C2)C(=S)N
• IUPAC Name: 2,3-dihydro-1-benzofuran-5-carbothioamide
• InChIKey: SOAROQIQNPHLJX-UHFFFAOYSA-N
• INCHI: 1S/C9H9NOS/c10-9(12)7-1-2-8-6(5-7)3-4-11-8/h1-2,5H,3-4H2,(H2,10,12)
• Isómeros SMILES: C1COC2=C1C=C(C=C2)C(=S)N
• PubChem CID: 2736118
• Peso molecular: 179.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Alkyl aryl ethers Benzenoids Thioamides Thiocarboxylic acid amides Oxacyclic compounds Thiocarbonyl compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Alkyl aryl ether - Benzenoid - Thioamide - Ether - Thiocarboxylic acid amide - Oxacycle - Thiocarbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 179.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.04 Da
• Monoisotopic Mass: 179.04 Da
• Topological Polar Surface Area: 67.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• 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