(5-(4-Nitrophenyl)furan-2-yl)(piperidin-1-yl)methanethione - ≥98% , CAS No.327043-76-5

CAS: 327043-76-5 Cat. No.: N1244622 Peso molecular: 316.4

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCN(CC1)C(=S)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: [5-(4-nitrophenyl)furan-2-yl]-piperidin-1-ylmethanethione
• InChIKey: PVTZGVLYRYULBL-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2O3S/c19-18(20)13-6-4-12(5-7-13)14-8-9-15(21-14)16(22)17-10-2-1-3-11-17/h4-9H,1-3,10-11H2
• Peso molecular: 316.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Piperidines Furans Heteroaromatic compounds Thioamides Azacyclic compounds Thiocarboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Oxacyclic compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Thiocarbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Piperidine - Furan - Thioamide - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thiocarboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxide - Thiocarbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 316.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 316.088 Da
• Monoisotopic Mass: 316.088 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 412.000
• 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