Molecule

1-Isothiocyanato-6-(methylthio)hexane

AlkaPlorer ID: AK024266

Synonym: 6-(Methylthio)hexyl isothiocyanate, FEMA 4415

IUPAC Name: 1-isothiocyanato-6-methylsulfanylhexane

SMILES: CSCCCCCCN=C=S

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

InChIKey: YIBXPFAXPUDDTK-UHFFFAOYSA-N

PubChem CID: 165224

CAS: 4430-39-1

LOTUS: LTS0165941

SuperNatural Ⅲ: SN0451013

NPASS: NPC266113

COCONUT: CNP0299975

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
Lobophytum schoedei	Lobophytum	Alcyoniidae	Malacalcyonacea	Anthozoa	Cnidaria	Metazoa	Eukaryota
Streptomyces argenteolus	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria
Anemone tomentosa	Anemone	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Chrysosplenium americanum	Chrysosplenium	Saxifragaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Sabia japonica	Sabia	Sabiaceae	Proteales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Colpomenia sinuosa	Colpomenia	Scytosiphonaceae	Ectocarpales	Phaeophyceae	None	None	Eukaryota
Bohadschia vitiensis	Bohadschia	Holothuriidae	Aspidochirotida	Holothuroidea	Echinodermata	Metazoa	Eukaryota

Molecule Weight: 189.349

TPSA？: 12.36

MolLogP？: 3.0126000000000017

Number of H-Donors: 0

Number of H-Acceptors: 3

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Transient receptor potential cation channel subfamily A member 1	Activity	nan	None	10.1021/acs.jnatprod.5b00272
Homo sapiens	Transient receptor potential cation channel subfamily A member 1	EC50	580.0	nM	10.1021/acs.jnatprod.5b00272
Homo sapiens	Transient receptor potential cation channel subfamily A member 1	max activation	92.0	%	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	Activity	nan	None	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	EC50	nan	None	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	max activation	nan	None	10.1021/acs.jnatprod.5b00272
Mus musculus	Transient receptor potential cation channel subfamily M member 8	Activity	nan	None	10.1021/acs.jnatprod.5b00272
None	ADMET	Activity	nan	None	10.1021/acs.jnatprod.5b00272
None	NON-PROTEIN TARGET	IC50	14800.0	nM	10.1016/j.ejmech.2009.08.005
None	NON-PROTEIN TARGET	IC50	30400.0	nM	10.1016/j.ejmech.2009.08.005