Molecule

1-Isothiocyanato-6-(methylthio)hexane; S-Oxide

AlkaPlorer ID: AK303101

Synonym: 1-Isothiocyanato-6-(methylsulfinyl)hexane, 6-(Methylsulfinyl)hexyl isothiocyanate

IUPAC Name: 1-isothiocyanato-6-methylsulfinylhexane

SMILES: CS(=O)CCCCCCN=C=S

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

InChIKey: XQZVZULJKVALRI-UHFFFAOYSA-N

PubChem CID: 9815648

CAS: 4430-35-7

LOTUS: LTS0182646

COCONUT: CNP0237991.1

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Hesperis matronalis	Hesperis	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 205.348

TPSA？: 29.43

MolLogP？: 2.0281

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Glycogen synthase kinase-3 beta	IC50	70000.0	nM	10.1016/j.ejmech.2022.114301
Homo sapiens	Keap1/Nrf2	IC50	100000.0	nM	10.1016/j.bmc.2018.12.026
Mus musculus	Glycogen synthase kinase-3 beta	Inhibition	nan	%	10.1016/j.ejmech.2021.113250
Mus musculus	Mus musculus	Activity	nan	None	10.1016/j.ejmech.2021.113250
None	NON-PROTEIN TARGET	Activity	nan	None	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	IC50	5700.0	nM	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	IC50	8000.0	nM	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	Inhibition	6.0	%	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	Inhibition	10.0	%	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	Inhibition	30.0	%	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	Inhibition	92.0	%	10.1016/j.ejmech.2009.08.005
None	No relevant target	LogD	0.9	None	10.1016/j.bmc.2018.12.026
None	No relevant target	Solubility	324000.0	nM	10.1016/j.bmc.2018.12.026
None	Unchecked	FC	0.15	None	10.1016/j.bmc.2018.12.026
None	Unchecked	IC50	63095.73	nM	10.1016/j.bmc.2018.12.026