6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-mercaptonicotinonitrile (CHEBI:228689)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-mercaptonicotinonitrile

ChEBI ID	CHEBI:228689

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C14H10N2O2S

Net Charge

Average Mass

270.310

Monoisotopic Mass

270.04630

InChI

InChI=1S/C14H10N2O2S/c15-8-10-1-3-11(16-14(10)19)9-2-4-12-13(7-9)18-6-5-17-12/h1-4,7H,5-6H2,(H,16,19)

InChIKey

XYVAXXPIRIBEMB-UHFFFAOYSA-N

SMILES

S=C1NC(C2=CC=3OCCOC3C=C2)=CC=C1C#N

Metabolite of Species	Details
Homo sapiens (NCBI:txid9606)	Found in urine (BTO:0001419). See: MetaboLights Study

ChEBI Ontology
Outgoing	6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-mercaptonicotinonitrile (CHEBI:228689) is a benzodioxine (CHEBI:64096)

IUPAC Name

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-sulanylidene-1H-pyridine-3-carbonitrile