1-Benzyl-2-(methylthio)-1H-imidazole-5-carbaldehyde - ≥98% , CAS No.479400-30-1

CAS: 479400-30-1 Cat. No.: B697457 Molecular Weight: 232.3 PubChem CID: 343414

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Product Properties

• ALogP: 2.2

Names and Identifiers

• Canonical Smiles: CSC1=NC=C(N1CC2=CC=CC=C2)C=O
• IUPAC Name: 3-benzyl-2-methylsulfanylimidazole-4-carbaldehyde
• InChIKey: FELACOPTUQTZRP-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2OS/c1-16-12-13-7-11(9-15)14(12)8-10-5-3-2-4-6-10/h2-7,9H,8H2,1H3
• Isomeric SMILES: CSC1=NC=C(N1CC2=CC=CC=C2)C=O
• PubChem CID: 343414
• Molecular Weight: 232.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,5-trisubstituted imidazoles
• Alternative Parents: Carbonylimidazoles Aryl-aldehydes Alkylarylthioethers N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,5-trisubstituted-imidazole - Aryl thioether - Imidazole-4-carbonyl group - Aryl-aldehyde - Alkylarylthioether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Sulfenyl compound - Thioether - Azacycle - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 5.
• 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: 232.300 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 232.067 Da
• Monoisotopic Mass: 232.067 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 231.000
• 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