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CHEBI:136947 - 8-(methylthio)octylisothiocyanate

ChEBI IDCHEBI:136947
ChEBI Name8-(methylthio)octylisothiocyanate
Stars
DefinitionAn isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups.
Last Modified19 April 2018
Submittermwilliams
DownloadsMolfile
FormulaC10H19NS2
Net Charge0
Average Mass217.403
Monoisotopic Mass217.09589
SMILESCSCCCCCCCCN=C=S
InChIInChI=1S/C10H19NS2/c1-13-9-7-5-3-2-4-6-8-11-10-12/h2-9H2,1H3
InChIKeyBFBMDZOSZQDEKW-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702)
- PubMed (27656890)
- MetaboLights (MTBLS272)
Roles Classification
Biological Role:
Arabidopsis thaliana metabolite  Any plant metabolite that is produced by Arabidopsis thaliana.
ChEBI Ontology
Outgoing Relation(s)
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)octylisothiocyanateChEBI
Manual XrefsDatabases
8346864ChemSpider
C00000138KNApSAcK
HMDB0038447HMDB
Registry NumbersSources
Reaxys:1772481Reaxys
CAS:4430-41-5HMDB