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5-(2-PYRIMIDINYLTHIO)-2-FURALDEHYDE , CAS No.57603-82-4
Basic Description
Synonyms
57603-82-4 | 5-(Pyrimidin-2-ylsulfanyl)-furan-2-carbaldehyde | 5-(Pyrimidin-2-ylthio)furan-2-carbaldehyde | 5-pyrimidin-2-ylsulfanylfuran-2-carbaldehyde | 5-(pyrimidin-2-ylthio)-2-furaldehyde | 5-(pyrimidin-2-ylsulfanyl)furan-2-carbaldehyde | 5-(2-pyrimidinylsulfanyl
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thioethers
Subclass
Aryl thioethers
Intermediate Tree Nodes
Not available
Direct Parent
Diarylthioethers
Alternative Parents
Aryl-aldehydes Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Furans Sulfenyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Diarylthioether - Aryl-aldehyde - Pyrimidine - Furan - Heteroaromatic compound - Sulfenyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-pyrimidin-2-ylsulfanylfuran-2-carbaldehyde
INCHI
InChI=1S/C9H6N2O2S/c12-6-7-2-3-8(13-7)14-9-10-4-1-5-11-9/h1-6H
InChIKey
BVGQOPQJOBCDBN-UHFFFAOYSA-N
Smiles
C1=CN=C(N=C1)SC2=CC=C(O2)C=O
Isomeric SMILES
C1=CN=C(N=C1)SC2=CC=C(O2)C=O
PubChem CID
1112170
Molecular Weight
206.224
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
206.220 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Exact Mass
206.015 Da
Monoisotopic Mass
206.015 Da
Topological Polar Surface Area
81.300 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
197.000
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
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