2-{[2-(4-Methylphenoxy)ethyl]thio}-1H-benzimidazole - ≥97% , CAS No.313964-27-1

CAS: 313964-27-1 Cat. No.: M1054948 Molecular Weight: 284.38 PubChem CID: 2640256

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)OCCSC2=NC3=CC=CC=C3N2
• IUPAC Name: 2-[2-(4-methylphenoxy)ethylsulfanyl]-1H-benzimidazole
• InChIKey: GZQPCIZIEDXNLX-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2OS/c1-12-6-8-13(9-7-12)19-10-11-20-16-17-14-4-2-3-5-15(14)18-16/h2-9H,10-11H2,1H3,(H,17,18)
• Isomeric SMILES: CC1=CC=C(C=C1)OCCSC2=NC3=CC=CC=C3N2
• PubChem CID: 2640256
• Molecular Weight: 284.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Toluenes Alkylarylthioethers Alkyl aryl ethers Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Toluene - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Thioether - Ether - Sulfenyl compound - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 284.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 63.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 294.000
• 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