3,6-DIDEOXYBIS[3,6-S-(N,N-DIETHYLDITHIOCARBAMOYL)]-1,2-O-ISOPROPYLIDENE-ALPHA-D-GLUCOFURANOSE

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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 CDTBELAHBKQOHE-CQJMVSDSSA-N
Smiles CCN(CC)C(=S)SC[C@H](O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1SC(=S)N(CC)CC
InChI
InChI=1S/C19H34N2O4S4/c1-7-20(8-2)17(26)28-11-12(22)13-15(29-18(27)21(9-3)10-4)14-16(23-13)25-19(5,6)24-14/h12-16,22H,7-11H2,1-6H3/t12-,13+,14+,15-,16+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H34N2O4S4
Molecular Weight 482.74
AlogP 4.74
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 169.18
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2270084
PubChem 76312422
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