Stk198445 , CAS No.56656-64-5

CAS: 56656-64-5 Cat. No.: S957145 Molecular Weight: 252.290

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)SC2=CC=C(O2)C=C(C#N)C#N
• IUPAC Name: 2-[(5-phenylsulfanylfuran-2-yl)methylidene]propanedinitrile
• InChIKey: FQRLBFXWYGCFKO-UHFFFAOYSA-N
• INCHI: 1S/C14H8N2OS/c15-9-11(10-16)8-12-6-7-14(17-12)18-13-4-2-1-3-5-13/h1-8H
• Molecular Weight: 252.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: Thiophenol ethers Benzene and substituted derivatives Heteroaromatic compounds Furans Sulfenyl compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diarylthioether - Thiophenol ether - Monocyclic benzene moiety - Benzenoid - Furan - Heteroaromatic compound - Organoheterocyclic compound - Sulfenyl compound - Nitrile - Carbonitrile - Oxacycle - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl 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: 252.290 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 252.036 Da
• Monoisotopic Mass: 252.036 Da
• Topological Polar Surface Area: 86.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 390.000
• 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