Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	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
Description	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

3D Structure

Associated Targets(Human)

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

Associated Targets(non-human)

Aplnr Apelin receptor (201 Activities)

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

Mechanisms of Action

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	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

Solution Calculators

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

Determine the dilution needed to prepare a stock solution.

Reviews

Canonical Smiles	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
Isomeric SMILES	C1=CC(=CC=C1F)SCC2=CC(=O)C(=CO2)O
PubChem CID	351037
Molecular Weight	252.26

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

Specifications