Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Clase	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
Descripción	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
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)

POLI Tchem DNA polymerase iota (116820 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	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 Å²
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	C1=CN=C(N=C1)SC2=CC=C(O2)C=O
IUPAC Name	5-pyrimidin-2-ylsulfanylfuran-2-carbaldehyde
InChIKey	BVGQOPQJOBCDBN-UHFFFAOYSA-N
INCHI	1S/C9H6N2O2S/c12-6-7-2-3-8(13-7)14-9-10-4-1-5-11-9/h1-6H
Isómeros SMILES	C1=CN=C(N=C1)SC2=CC=C(O2)C=O
PubChem CID	1112170
Peso molecular	206.224

5-(2-PYRIMIDINYLTHIO)-2-FURALDEHYDE , CAS No.57603-82-4

Specifications