{1-methyl-2-[(4-nitrobenzyl)sulfanyl]-1H-imidazol-5-yl}methanol , CAS No.478031-87-7

CAS: 478031-87-7 Cat. No.: M956513 Molecular Weight: 279.32 PubChem CID: 3287807

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1C(=CN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CO
• IUPAC Name: [3-methyl-2-[(4-nitrophenyl)methylsulfanyl]imidazol-4-yl]methanol
• InChIKey: MRUNTRWMLDDKJN-UHFFFAOYSA-N
• INCHI: 1S/C12H13N3O3S/c1-14-11(7-16)6-13-12(14)19-8-9-2-4-10(5-3-9)15(17)18/h2-6,16H,7-8H2,1H3
• Isomeric SMILES: CN1C(=CN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CO
• PubChem CID: 3287807
• Molecular Weight: 279.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: 1,2,5-trisubstituted imidazoles Nitroaromatic compounds Alkylarylthioethers N-substituted imidazoles Heteroaromatic compounds Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Aromatic alcohols Organonitrogen compounds Primary alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - 1,2,5-trisubstituted-imidazole - Aryl thioether - Nitroaromatic compound - Trisubstituted imidazole - Alkylarylthioether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic salt - Aromatic alcohol - Organic oxide - Organic zwitterion - Hydrocarbon derivative - Organic nitrogen compound - Alcohol - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 279.320 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 279.068 Da
• Monoisotopic Mass: 279.068 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• 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