2-Ethyl-5-ethynylthiophene - ≥95% , CAS No.1057670-00-4

CAS: 1057670-00-4 Cat. No.: E980025 Formula: C₈H₈S Peso molecolare: 136.22 PubChem CID: 53434227

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCC1=CC=C(S1)C#C
• IUPAC Name: 2-ethyl-5-ethynylthiophene
• InChIKey: YGSZGTTVMFZIEZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8S/c1-3-7-5-6-8(4-2)9-7/h1,5-6H,4H2,2H3
• Isomeri SMILES: CCC1=CC=C(S1)C#C
• PubChem CID: 53434227
• Peso molecolare: 136.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Heteroaromatic compounds Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Heteroaromatic compound - Acetylide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 136.220 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 136.035 Da
• Monoisotopic Mass: 136.035 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 131.000
• 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