8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152)

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ChEBI Name	8-(methylsulfinyl)octyl isothiocyanate

ChEBI ID	CHEBI:91152

Definition	A member of the class of isothiocyanates that is octyl isothiocyanate in which one of the methyl hydrogens at position 8 has been replaced by a methylsulfinyl group.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C10H19NOS2

Net Charge

Average Mass

233.397

Monoisotopic Mass

233.09081

InChI

InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3

InChIKey

BCRXKWOQVFKZAG-UHFFFAOYSA-N

SMILES

C(CCCCS(C)=O)CCCN=C=S

Metabolite of Species	Details
Erucaria microcarpa (NCBI:txid1078594)	Found in whole plant (BTO:0001461). See: PubMed
Diplotaxis harra (NCBI:txid308281)	Found in whole plant (BTO:0001461). See: PubMed
Arabidopsis thaliana (NCBI:txid3702)	Found in root (BTO:0001188). See: PubMed
Arabidopsis thaliana (NCBI:txid3702)	Found in root (BTO:0001188). See: MetaboLights Study
Rorippa indica (NCBI:txid50499)	Found in root (BTO:0001188). See: PubMed
Rorippa sylvestris (NCBI:txid65952)	See: PubMed

Roles Classification
Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. allelochemical A class of secondary metabolites developed by many plants to influence the behaviour, growth or survival of herbivores, and thus acting as a defence against herbivory.

ChEBI Ontology
Outgoing	8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has parent hydride octane (CHEBI:17590) 8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has role allelochemical (CHEBI:62215) 8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) has role plant metabolite (CHEBI:76924) 8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) is a isothiocyanate (CHEBI:52221) 8-(methylsulfinyl)octyl isothiocyanate (CHEBI:91152) is a sulfoxide (CHEBI:22063)

IUPAC Name

1-isothiocyanato-8-(methylsulfinyl)octane

Synonyms	Sources
8-MeSO-octyl-NCS	ChEBI
8-methylsulfinyloctyl isothiocyanate	ChEBI
hirsutin	ChEBI

Last Modified

05 July 2016