CHEBI:136947 - 8-(methylthio)octylisothiocyanate

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ChEBI Name 8-(methylthio)octylisothiocyanate
ChEBI ID CHEBI:136947
Definition An isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C10H19NS2
Net Charge 0
Average Mass 217.397
Monoisotopic Mass 217.09589
InChI InChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
InChIKey BFBMDZOSZQDEKW-UHFFFAOYSA-N
SMILES S(CCCCCCCCN=C=S)C
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) See: PubMed
Arabidopsis thaliana (NCBI:txid3702) See: MetaboLights Study
Roles Classification
Biological Role(s): Arabidopsis thaliana metabolite
Any plant metabolite that is produced by Arabidopsis thaliana.
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ChEBI Ontology
Outgoing 8-(methylthio)octylisothiocyanate (CHEBI:136947) has parent hydride octane (CHEBI:17590)
8-(methylthio)octylisothiocyanate (CHEBI:136947) has role Arabidopsis thaliana metabolite (CHEBI:140602)
8-(methylthio)octylisothiocyanate (CHEBI:136947) is a isothiocyanate (CHEBI:52221)
8-(methylthio)octylisothiocyanate (CHEBI:136947) is a methyl sulfide (CHEBI:86315)
IUPAC Name
1-isothiocyanato-8-(methylsulfanyl)octane
Synonym Source
8-(methylsulfanyl)octylisothiocyanate ChEBI
Manual Xrefs Databases
8346864 ChemSpider
C00000138 KNApSAcK
HMDB0038447 HMDB
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Registry Numbers Types Sources
1772481 Reaxys Registry Number Reaxys
4430-41-5 CAS Registry Number HMDB
Last Modified
19 April 2018