1-(isothiocyanatomethyl)-4-methoxybenzene (CHEBI:230766)

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CHEBI:230766 - 1-(isothiocyanatomethyl)-4-methoxybenzene

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ChEBI ID	CHEBI:230766
ChEBI Name	1-(isothiocyanatomethyl)-4-methoxybenzene
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C9H9NOS
Net Charge	0
Average Mass	179.244
Monoisotopic Mass	179.04048
SMILES	COc1ccc(CN=C=S)cc1
InChI	InChI=1S/C9H9NOS/c1-11-9-4-2-8(3-5-9)6-10-7-12/h2-5H,6H2,1H3
InChIKey	IMFQYAJJXFXVMM-UHFFFAOYSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	feces (BTO:0000440)	MetaboLights (MTBLS9087)

ChEBI Ontology

Outgoing Relation(s)
	1-(isothiocyanatomethyl)-4-methoxybenzene (CHEBI:230766) is a organic molecular entity (CHEBI:50860)

IUPAC Name
1-(isothiocyanatomethyl)-4-methoxybenzene

Manual Xrefs	Databases
109812	ChemSpider
HMDB0032581	HMDB