2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone - ≥98% , CAS No.22903-44-2

CAS: 22903-44-2 Cat. No.: H938471 Molecular Weight: 344.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)SC3=NC4=CC=CC=C4N3
• IUPAC Name: 2-(1H-benzimidazol-2-ylsulfanyl)-1,2-diphenylethanone
• InChIKey: MDLPUNZSVCJTNH-UHFFFAOYSA-N
• INCHI: 1S/C21H16N2OS/c24-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)25-21-22-17-13-7-8-14-18(17)23-21/h1-14,20H,(H,22,23)
• Molecular Weight: 344.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Alkyl-phenylketones Benzimidazoles Benzoyl derivatives Aryl alkyl ketones Alkylarylthioethers Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Benzimidazole - Phenylketone - Aryl thioether - Benzoyl - Aryl ketone - Aryl alkyl ketone - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Ketone - Sulfenyl compound - Thioether - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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: 344.400 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 344.098 Da
• Monoisotopic Mass: 344.098 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 445.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1