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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An isothiocyanate that is octane in which two of the terminal methyl hydrogens at positions 1 and 8 have been replaced by isothiocyanato and methylsulfanyl groups.
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This entity has been manually annotated by the ChEBI Team.
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Molfile
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
.
View more via ChEBI Ontology
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
View more database links
Registry Numbers
Types
Sources
1772481
Reaxys Registry Number
Reaxys
4430-41-5
CAS Registry Number
HMDB
Last Modified
19 April 2018