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 NPTAIRDUXNOVSA-UHFFFAOYSA-N
Smiles CCOP(=O)(SC(C)CC)N1CCSC1
InChI
InChI=1S/C9H20NO2PS2/c1-4-9(3)15-13(11,12-5-2)10-6-7-14-8-10/h9H,4-8H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20NO2PS2
Molecular Weight 269.36
AlogP 2.15
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 89.95
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Meloidogyne incognita (root-knot nematode) at 4 to 8 kg/ha after 3 weeks Meloidogyne incognita 0.0 %
Aphicidal activity against Myzus persicae (green peach aphid) in cabbage leaf at 200 to 800 ppm after 2 days Myzus persicae 90.0 %
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) in French bean leaf at 800 ppm after 2 days Tetranychus urticae 90.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2285678
PubChem 76316367