Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Clase	Thioethers
Subclass	Aryl thioethers
Intermediate Tree Nodes	Not available
Direct Parent	Aryl thioethers
Alternative Parents	Thiophenol ethers Pyranones and derivatives Fluorobenzenes Alkylarylthioethers Aryl fluorides Heteroaromatic compounds Cyclic ketones Sulfenyl compounds Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl thioether - Thiophenol ether - Fluorobenzene - Halobenzene - Pyranone - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Pyran - Aryl halide - Aryl fluoride - Heteroaromatic compound - Cyclic ketone - Organoheterocyclic compound - Sulfenyl compound - Oxacycle - Organic oxide - Organohalogen compound - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Descripción	This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
External Descriptors	Not available
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

Estructura 3D

Objetivos asociados (humanos)

DAO Tchem D-amino-acid oxidase (1 Activities)

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Aplnr Apelin receptor (201 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	252.260 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	252.026 Da
Monoisotopic Mass	252.026 Da
Topological Polar Surface Area	71.800 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	357.000
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

Calculadoras de soluciones

Determine the necessary mass, volume, or concentration for preparing a solution.

Determine the dilution needed to prepare a stock solution.

Reseñas

Sonrisas canónicas	C1=CC(=CC=C1F)SCC2=CC(=O)C(=CO2)O
IUPAC Name	2-[(4-fluorophenyl)sulfanylmethyl]-5-hydroxypyran-4-one
InChIKey	AJMZFXUDUORRMI-UHFFFAOYSA-N
INCHI	1S/C12H9FO3S/c13-8-1-3-10(4-2-8)17-7-9-5-11(14)12(15)6-16-9/h1-6,15H,7H2
Isómeros SMILES	C1=CC(=CC=C1F)SCC2=CC(=O)C(=CO2)O
PubChem CID	351037
Peso molecular	252.26

2-(((4-fluorophenyl)thio)methyl)-5-hydroxy-4H-pyran-4-one , CAS No.500861-19-8

Specifications