3,6-DIDEOXYBIS[3,6-S-(N,N-DIETHYLDITHIOCARBAMOYL)]-D-GLUCOPYRANOSE

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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 JLVVZOYPULIYCQ-LSGALXMHSA-N
Smiles CCN(CC)C(=S)SC[C@H]1OC(O)[C@H](O)[C@@H](SC(=S)N(CC)CC)[C@@H]1O
InChI
InChI=1S/C16H30N2O4S4/c1-5-17(6-2)15(23)25-9-10-11(19)13(12(20)14(21)22-10)26-16(24)18(7-3)8-4/h10-14,19-21H,5-9H2,1-4H3/t10-,11-,12-,13+,14?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30N2O4S4
Molecular Weight 442.68
AlogP 4.01
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 191.18
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Cross References

Resources Reference
ChEMBL CHEMBL2270085
PubChem 10343325
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