Molecule

2-Isothiocyanatopropane

AlkaPlorer ID: AK032090

Synonym: Isopropyl isothiocyanate, Isopropyl mustard oil, FEMA 4425

IUPAC Name: 2-isothiocyanatopropane

Structure

SMILES: CC(C)N=C=S

InChI: InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3

InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N

Reference

Antimicrobial components of some cruciferae plants (Diplotaxis harra Forsk. and Erucaria microcarpa Boiss.)

PubChem CID: 75263

CAS: 2253-73-8

LOTUS: LTS0191234

SuperNatural Ⅲ: SN0390147

NPASS: NPC266347

COCONUT: CNP0332549

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Sigesbeckia orientalis	Sigesbeckia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Brassica juncea	Brassica	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 101.174

TPSA？: 12.36

MolLogP？: 1.4976

Number of H-Donors: 0

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Escherichia coli	Escherichia coli	Activity	77.0	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Activity	80.0	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Activity	82.0	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Activity	93.0	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	9.7	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	18.6	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	32.9	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	45.7	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	57.9	%	10.1021/np300244q
Escherichia coli	Escherichia coli	Inhibition	81.9	%	10.1021/np300244q
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	530.0	nM	10.1021/acs.jnatprod.5b00272
Homo sapiens	Transient receptor potential cation channel subfamily A member 1	max activation	82.0	%	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	Activity	nan	None	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	EC50	100000.0	nM	10.1021/acs.jnatprod.5b00272
Homo sapiens	Vanilloid receptor	max activation	50.0	%	10.1021/acs.jnatprod.5b00272
Meloidogyne javanica	Meloidogyne javanica	mortality	22.65	%	10.1016/j.cropro.2010.09.004
Meloidogyne javanica	Meloidogyne javanica	mortality	42.86	%	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
None	ADMET	Activity	nan	None	10.1021/acs.jnatprod.5b00272
None	No relevant target	solubility	nan	None	10.1021/np300244q