Ethyl 2-((1H-benzo[d]imidazol-2-yl)thio)acetate - ≥97% , CAS No.5429-62-9

CAS: 5429-62-9 Cat. No.: E735604 Molecular Weight: 236.29 EC Number: 963-751-1 PubChem CID: 21564

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CCOC(=O)CSC1=NC2=CC=CC=C2N1
• IUPAC Name: ethyl 2-(1H-benzimidazol-2-ylsulfanyl)acetate
• InChIKey: TZMSMSYMMHOSOE-UHFFFAOYSA-N
• INCHI: 1S/C11H12N2O2S/c1-2-15-10(14)7-16-11-12-8-5-3-4-6-9(8)13-11/h3-6H,2,7H2,1H3,(H,12,13)
• Isomeric SMILES: CCOC(=O)CSC1=NC2=CC=CC=C2N1
• PubChem CID: 21564
• Molecular Weight: 236.29

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: Alkylarylthioethers Benzenoids Imidazoles Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid ester - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - 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: 236.290 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 236.062 Da
• Monoisotopic Mass: 236.062 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 250.000
• 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