Molecule

1-Isothiocyanatobutane

AlkaPlorer ID: AK048404

Synonym: Butyl isothiocyanate, Butyl mustard oil, FEMA 4082

IUPAC Name: 1-isothiocyanatobutane

Structure

SMILES: CCCCN=C=S

InChI: InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3

InChIKey: LIMQQADUEULBSO-UHFFFAOYSA-N

Reference

Headspace volatiles of whole plants and macerated plant parts of Brassica and Sinapis

PubChem CID: 11613

CAS: 592-82-5

LOTUS: LTS0210147

SuperNatural Ⅲ: SN0206396

NPASS: NPC245814

COCONUT: CNP0328773

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Armoracia rusticana	Armoracia	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 115.201

TPSA？: 12.36

MolLogP？: 1.8893

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A549	IC50	413800.0	nM	10.1016/j.bmcl.2011.05.113
Homo sapiens	LoVo	IC50	231400.0	nM	10.1016/j.bmcl.2011.05.113
Homo sapiens	LoVo	IC50	296000.0	nM	10.1016/j.bmcl.2015.11.045
Homo sapiens	LoVo	IC50	296000.0	nM	10.1016/j.bmcl.2018.06.042
Homo sapiens	LoVo	IC50	296000.0	nM	10.1016/j.ejmech.2017.03.028
Homo sapiens	LoVo	IC50	324200.0	nM	10.1016/j.bmcl.2011.05.113
Homo sapiens	MCF7	IC50	389800.0	nM	10.1016/j.bmcl.2011.05.113
Homo sapiens	T47D	IC50	305800.0	nM	10.1016/j.bmcl.2011.05.113
Meloidogyne javanica	Meloidogyne javanica	mortality	28.15	%	10.1016/j.cropro.2010.09.004
Meloidogyne javanica	Meloidogyne javanica	mortality	58.59	%	10.1016/j.cropro.2010.09.004
Pectobacterium carotovorum	Pectobacterium carotovorum	EC50	26.15	ug.mL-1	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	6.38	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	10.74	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	31.66	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	43.87	%	10.1007/s00044-012-0323-4
Pectobacterium carotovorum	Pectobacterium carotovorum	GI	84.36	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	EC50	42.83	ug.mL-1	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	3.72	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	15.49	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	57.74	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	68.24	%	10.1007/s00044-012-0323-4
Rhizoctonia solani	Rhizoctonia solani	GI	91.6	%	10.1007/s00044-012-0323-4
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	87300.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	403000.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	EC50	932000.0	nM	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	5.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	11.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	22.8	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	29.2	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	48.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	70.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	72.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	GI	100.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	0.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	13.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	31.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	46.7	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	63.3	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	77.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	80.0	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	82.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	92.5	%	10.1002/ps.2126
Sclerotinia sclerotiorum	Sclerotinia sclerotiorum	Inhibition	100.0	%	10.1002/ps.2126
None	NON-PROTEIN TARGET	IC50	265000.0	nM	10.1016/j.bmcl.2015.11.045
None	No relevant target	LogP	2.66	None	10.1007/s00044-012-0323-4
None	Unchecked	IC50	265000.0	nM	10.1016/j.bmcl.2018.06.042
None	Unchecked	IC50	265000.0	nM	10.1016/j.ejmech.2017.03.028