(2-sulfanyl-1-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-imidazol-5-yl)methanol , CAS No.338794-79-9

CAS: 338794-79-9 Cat. No.: S988351 Peso molecular: 318.320

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)OCCN2C(=CNC2=S)CO)C(F)(F)F
• IUPAC Name: 4-(hydroxymethyl)-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1H-imidazole-2-thione
• InChIKey: GAZPNJRIGPWEQC-UHFFFAOYSA-N
• INCHI: 1S/C13H13F3N2O2S/c14-13(15,16)9-2-1-3-11(6-9)20-5-4-18-10(8-19)7-17-12(18)21/h1-3,6-7,19H,4-5,8H2,(H,17,21)
• Peso molecular: 318.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Trifluoromethylbenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers N-substituted imidazoles Imidazolethiones Heteroaromatic compounds Thioureas Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Imidazole-2-thione - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Thiourea - Azacycle - Organoheterocyclic compound - Ether - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Alkyl halide - Primary alcohol - Aromatic alcohol - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 318.320 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 318.065 Da
• Monoisotopic Mass: 318.065 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 415.000
• 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