(2R,3S,3AS,8BR)-2-ETHYL-3-(2-FLUOROBENZYLOXY)-3,3A,5,8B-TETRAHYDRO-2H-FURO[3,2-B]THIENO[3,2-D]PYRAN

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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 OSTMMHZSIKWIAU-BGTYHANMSA-N
Smiles CC[C@H]1O[C@H]2[C@H](OCc3sccc23)[C@H]1OCc4ccccc4F
InChI
InChI=1S/C18H19FO3S/c1-2-14-17(20-9-11-5-3-4-6-13(11)19)18-16(22-14)12-7-8-23-15(12)10-21-18/h3-8,14,16-18H,2,9-10H2,1H3/t14-,16-,17+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19FO3S
Molecular Weight 334.41
AlogP 3.46
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 55.93
Heavy Atoms 23.0

Cross References

Resources Reference
ChEMBL CHEMBL2270869
PubChem 18666100
SureChEMBL SCHEMBL8798211
CONTENTS