PHENYL(PIPERIDIN-1-YL)METHANETHIONE

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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 VAKVXOSNJMACTA-UHFFFAOYSA-N
Smiles S=C(N1CCCCC1)c2ccccc2
InChI
InChI=1S/C12H15NS/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NS
Molecular Weight 205.32
AlogP 3.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 35.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
ChEMBL CHEMBL2262751
PubChem 285275
SureChEMBL SCHEMBL10777394
ZINC ZINC00306129
CONTENTS