Molecule

1-Isothiocyanato-4-(methylthio)butane

AlkaPlorer ID: AK028152

Synonym: 4-(Methylthio)butyl isothiocyanate, 4-(Methylthio)butyl mustard oil, Erucin, FEMA 4414

IUPAC Name: 1-isothiocyanato-4-methylsulfanylbutane

Structure

SMILES: CSCCCCN=C=S

InChI: InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3

InChIKey: IHQDGXUYTSZGOG-UHFFFAOYSA-N

Reference

Differences of degradation products from glucosinolates in rape seeds (Brassica napus L.) on the basis of experimental conditions.

PubChem CID: 78160

CAS: 4430-36-8

LOTUS: LTS0016500

SuperNatural Ⅲ: SN0145886

NPASS: NPC204175

COCONUT: CNP0241465

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain

Properties Information

Molecule Weight: 161.29500000000002

TPSA？: 12.36

MolLogP？: 2.2324

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	Cellular tumor antigen p53	Activity	nan	None	10.1021/jm101199t
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	420.0	nM	10.1021/acs.jnatprod.5b00272
Homo sapiens	Transient receptor potential cation channel subfamily A member 1	max activation	97.0	%	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
Meloidogyne javanica	Meloidogyne javanica	mortality	22.33	%	10.1016/j.cropro.2010.09.004
Meloidogyne javanica	Meloidogyne javanica	mortality	50.25	%	10.1016/j.cropro.2010.09.004
Mus musculus	Transient receptor potential cation channel subfamily M member 8	Activity	nan	None	10.1021/acs.jnatprod.5b00272
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	nan	None	10.1039/C2MD20196H
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	70.0	%	10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Regulatory protein RhlR	Inhibition	nan	%	10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	Activity	nan	None	10.1039/C2MD20196H
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Transcriptional activator protein lasR	Inhibition	nan	%	10.1039/C2MD20196H
None	ADMET	Activity	nan	None	10.1021/acs.jnatprod.5b00272

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT012138	CSCCCC/C([S-])=N/OS(=O)(=O)O>>CSCCCCN=C=S	69324