S-METHYL 3-(3-INDOLYL)PROPYLDITHIOCARBONATE

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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 NUZDWEJOUAPHSP-UHFFFAOYSA-N
Smiles CSC(=S)OCCCc1c[nH]c2ccccc12
InChI
InChI=1S/C13H15NOS2/c1-17-13(16)15-8-4-5-10-9-14-12-7-3-2-6-11(10)12/h2-3,6-7,9,14H,4-5,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15NOS2
Molecular Weight 265.39
AlogP 4.78
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 82.41
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 17.0

Cross References

Resources Reference
ChEMBL CHEMBL2229815
PubChem 66552374
CONTENTS