S-BENZYL DIMETHYLCARBAMOTHIOATE

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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 RFJIIFDPIKJDOI-UHFFFAOYSA-N
Smiles CN(C)C(=O)SCc1ccccc1
InChI
InChI=1S/C10H13NOS/c1-11(2)10(12)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13NOS
Molecular Weight 195.28
AlogP 2.36
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 45.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
ChEMBL CHEMBL2288460
PubChem 12874549
SureChEMBL SCHEMBL7243244
CONTENTS