Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LAJGSTFFYMRWDX-UHFFFAOYSA-N
Smiles CC(C)CC(=O)N=C=S
InChI
InChI=1S/C6H9NOS/c1-5(2)3-6(8)7-4-9/h5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H9NOS
Molecular Weight 143.21
AlogP 2.17
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 61.52
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 72 hr Meloidogyne javanica 58.46 %
Nematicidal activity against Meloidogyne javanica J2 (root-knot nematode) assessed as mortality rate at 5 ug/mL (vapor concentration in the air, weight/volume) at 25 +/- 2 degC measured after 48 hr Meloidogyne javanica 26.45 %

Cross References

Resources Reference
ChEMBL CHEMBL2251723
PubChem 43395585