1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921)

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ChEBI Name	1-isothiocyanato-6-(methylsulfanyl)hexane

ChEBI ID	CHEBI:136921

Definition	A isothiocyanate that is hexane in which two of the terminal methyl hydrogens at positions 1 and 6 have been replaced by isothiocyanato and methylsulfanyl groups.

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

Supplier Information

Download	Molfile XML SDF

Formula

C8H15NS2

Net Charge

Average Mass

189.344

Monoisotopic Mass

189.06459

InChI

InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3

InChIKey

YIBXPFAXPUDDTK-UHFFFAOYSA-N

SMILES

S(CCCCCCN=C=S)C

Metabolite of Species	Details
Arabidopsis thaliana (NCBI:txid3702)	See: MetaboLights Study
Arabidopsis thaliana (NCBI:txid3702)	See: PubMed
Wasabia japonica (NCBI:txid75806)	See: PubMed

Roles Classification
Biological Role(s):	Arabidopsis thaliana metabolite Any plant metabolite that is produced by Arabidopsis thaliana. EC 4.1.1.17 (ornithine decarboxylase) inhibitor An EC 4.1.1.* (carboxy-lyase) inhibitor that interferes with the action of ornithine decarboxylase (EC 4.1.1.17).

Application(s):	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. neuroprotective agent Any compound that can be used for the treatment of neurodegenerative disorders.

ChEBI Ontology
Outgoing	1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has parent hydride hexane (CHEBI:29021) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has role Arabidopsis thaliana metabolite (CHEBI:140602) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has role antineoplastic agent (CHEBI:35610) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has role EC 4.1.1.17 (ornithine decarboxylase) inhibitor (CHEBI:139556) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) has role neuroprotective agent (CHEBI:63726) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) is a isothiocyanate (CHEBI:52221) 1-isothiocyanato-6-(methylsulfanyl)hexane (CHEBI:136921) is a methyl sulfide (CHEBI:86315)

IUPAC Name

1-isothiocyanato-6-(methylsulfanyl)hexane

Synonyms	Sources
(6-Isothiocyanatohexyl)(methyl)sulfane	NIST Chemistry WebBook
1-Isothiocyanato-6-(methylthio)hexane	ChemIDplus
6-(Methylthio)hexyl isothiocyanate	ChemIDplus
6-isothiocyanatohexyl methyl sulfide	ChEBI
6-Methylthiohexyl isothiocyanate	NIST Chemistry WebBook
Lesquerellin	NIST Chemistry WebBook

Last Modified

18 April 2018