Thiochroman-3-one - ≥95% , CAS No.16895-58-2

CAS: 16895-58-2 Cat. No.: T724751 Formule: C₉H₈OS Poids moléculaire: 164.23 PubChem CID: 10464661

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

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

Pureté

≥95%

Propriétés du produit

• ALogP: 1.9

Noms et identifiants

• Sourires canoniques: C1C(=O)CSC2=CC=CC=C21
• IUPAC Name: 4H-thiochromen-3-one
• InChIKey: KLYMTKVJYHTFIA-UHFFFAOYSA-N
• INCHI: 1S/C9H8OS/c10-8-5-7-3-1-2-4-9(7)11-6-8/h1-4H,5-6H2
• Isomères SMILES: C1C(=O)CSC2=CC=CC=C21
• PubChem CID: 10464661
• Poids moléculaire: 164.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Thiochromanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Thiochromanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromanes
• Alternative Parents: 1-benzothiopyrans Alkylarylthioethers Thiopyrans Benzenoids Cyclic ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - Benzothiopyran - 1-benzothiopyran - Aryl thioether - Alkylarylthioether - Benzenoid - Thiopyran - Cyclic ketone - Ketone - Thioether - Carbonyl group - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromanes. These are organic heterocyclic compounds containing a thiochromane moiety.
• 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: 164.230 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 164.03 Da
• Monoisotopic Mass: 164.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 167.000
• 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