Quinoline-4-thiol - ≥97% , CAS No.51812-96-5

CAS: 51812-96-5 Cat. No.: Q709534 Formule: C₉H₇NS Poids moléculaire: 161.23 PubChem CID: 5252821

GRADE & PURITY ≥97%

Synonyms

1,4-dihydroquinoline-4-thione

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

1,4-dihydroquinoline-4-thione

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Sourires canoniques

C1=CC=C2C(=C1)C(=S)C=CN2

IUPAC Name

1H-quinoline-4-thione

InChIKey

ROYCCMJSURLMLI-UHFFFAOYSA-N

INCHI

1S/C9H7NS/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)

Isomères SMILES

C1=CC=C2C(=C1)C(=S)C=CN2

PubChem CID

5252821

Poids moléculaire

161.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Quinolines and derivatives
      • Subclass Hydroquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Quinolines and derivatives
• Subclass: Hydroquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroquinolines
• Alternative Parents: Pyridines and derivatives Benzenoids Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroquinoline - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 161.230 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.03 Da
• Monoisotopic Mass: 161.03 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 198.000
• 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