S-8-OXO-8-(PHENYLAMINO)OCTYL ETHANETHIOATE

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Molecule Category Free-form
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 LMKBRMCDBIEZSX-UHFFFAOYSA-N
Smiles CC(=O)SCCCCCCCC(=O)Nc1ccccc1
InChI
InChI=1S/C16H23NO2S/c1-14(18)20-13-9-4-2-3-8-12-16(19)17-15-10-6-5-7-11-15/h5-7,10-11H,2-4,8-9,12-13H2,1H3,(H,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H23NO2S
Molecular Weight 293.42
AlogP 3.61
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 71.47
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 20.0

Cross References

Resources Reference
ChEMBL CHEMBL2298608
PubChem 23557323
SureChEMBL SCHEMBL14255016
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