3-Bromothiochroman-4-one - ≥98% , CAS No.22366-66-1

CAS: 22366-66-1 Cat. No.: B1256879 Formule: C₉H₇BrOS Poids moléculaire: 243.12

QUALITÉ & PURETÉ ≥98%

Storage

Room temperature

Shipped In

Normal

Spécifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1C(C(=O)C2=CC=CC=C2S1)Br

IUPAC Name

3-bromo-2,3-dihydrothiochromen-4-one

InChIKey

OANMZAJUKVSPDC-UHFFFAOYSA-N

INCHI

1S/C9H7BrOS/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-4,7H,5H2

Poids moléculaire

243.12

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 Aryl alkyl ketones Alkylarylthioethers Vinylogous thioesters Thiopyrans Benzenoids Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromane - 1-benzothiopyran - Benzothiopyran - Aryl thioether - Aryl alkyl ketone - Aryl ketone - Alkylarylthioether - Vinylogous thioester - Benzenoid - Thiopyran - Alpha-haloketone - Ketone - Thioether - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Alkyl halide - Alkyl bromide - 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: 243.120 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 241.94 Da
• Monoisotopic Mass: 241.94 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 195.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1