Molecule

1-isothiocyanato-6-methanesulfinylhexane

AlkaPlorer ID: AK055161

Synonym: None

IUPAC Name: 1-isothiocyanato-6-[(S)-methylsulfinyl]hexane

Structure

SMILES: C[S@](=O)CCCCCCN=C=S

InChI: InChI=1S/C8H15NOS2/c1-12(10)7-5-3-2-4-6-9-8-11/h2-7H2,1H3/t12-/m0/s1

InChIKey: XQZVZULJKVALRI-LBPRGKRZSA-N

Reference

<i>ω</i>-Methylsulfinylalkyl Isothiocyanates in Wasabi,<i>Wasabia japonica</i>Matsum

PubChem CID: 94046233

LOTUS: LTS0253352

SuperNatural Ⅲ: SN0405940

NPASS: NPC149602

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces pentaticus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Eritrichium sericeum	Eritrichium	Boraginaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Olea europaea	Olea	Oleaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Centaurea regia	Centaurea	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Myriactis humilis	Myriactis	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Lobophytum schoedei	Lobophytum	Alcyoniidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Streptomyces argenteolus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Clematis terniflora	Clematis	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anemone tomentosa	Anemone	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chrysosplenium americanum	Chrysosplenium	Saxifragaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Kallstroemia pubescens	Kallstroemia	Zygophyllaceae	Zygophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sabia japonica	Sabia	Sabiaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colpomenia sinuosa	Colpomenia	Scytosiphonaceae	Ectocarpales	Phaeophyceae	None	None	Eukaryota
Melampyrum nemorosum	Melampyrum	Orobanchaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Bohadschia vitiensis	Bohadschia	Holothuriidae	Aspidochirotida	Holothuroidea	Echinodermata	Metazoa	Eukaryota

Properties Information

Molecule Weight: 205.348

TPSA？: 29.43

MolLogP？: 2.0281

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	GI	50.0	%	10.1016/j.ejmech.2014.09.052
Homo sapiens	A549	IC50	7540.0	nM	10.1016/j.ejmech.2014.09.052
Homo sapiens	HaCaT	Activity	nan	None	10.1016/j.ejmech.2014.09.052
Homo sapiens	MRC5	GI	20.0	%	10.1016/j.ejmech.2014.09.052
Homo sapiens	MRC5	IC50	17580.0	nM	10.1016/j.ejmech.2014.09.052
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Activity	nan	None	10.1016/j.ejmech.2014.09.052