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 XDYLLDOGPBBCFR-UHFFFAOYSA-N
Smiles CC(C)C1CSSC1
InChI
InChI=1S/C6H12S2/c1-5(2)6-3-7-8-4-6/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12S2
Molecular Weight 148.29
AlogP 2.42
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 50.6
Heavy Atoms 8.0

Cross References

Resources Reference
ChEMBL CHEMBL2270754
PubChem 21639669
SureChEMBL SCHEMBL9636477