5-Isothiocyanatoquinoline - ≥95% , CAS No.1001183-84-1

CAS: 1001183-84-1 Cat. No.: I1304460 Fórmula: C₁₀H₆N₂S Peso molecular: 186.23 PubChem CID: 28394688

CALIDAD & PUREZA ≥95%

Storage

Room temperature

Shipped In

Normal

Especificaciones

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

C1=CC2=C(C=CC=N2)C(=C1)N=C=S

IUPAC Name

5-isothiocyanatoquinoline

InChIKey

PHYKIILAWGSZIA-UHFFFAOYSA-N

INCHI

1S/C10H6N2S/c13-7-12-10-5-1-4-9-8(10)3-2-6-11-9/h1-6H

Isómeros SMILES

C1=CC2=C(C=CC=N2)C(=C1)N=C=S

PubChem CID

28394688

Peso molecular

186.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Quinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Quinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinolines and derivatives
• Alternative Parents: Pyridines and derivatives Benzenoids Heteroaromatic compounds Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline - Benzenoid - Pyridine - Heteroaromatic compound - Isothiocyanate - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
• 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: 186.240 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 186.025 Da
• Monoisotopic Mass: 186.025 Da
• Topological Polar Surface Area: 57.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 223.000
• 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