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

CAS: 22366-66-1 Cat. No.: B1256879 Formula: C₉H₇BrOS Peso molecolare: 243.12

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: 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
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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