dithiipin-1,1,4,4-tetroxide analogue 7   

GtoPdb Ligand ID: 6124

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 85.04
Molecular weight 286.03
XLogP 2.08
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES Cc1ccc(cc1)C1=CS(=O)(=O)CCCS1(=O)=O
Isomeric SMILES Cc1ccc(cc1)C1=CS(=O)(=O)CCCS1(=O)=O
InChI InChI=1S/C12H14O4S2/c1-10-3-5-11(6-4-10)12-9-17(13,14)7-2-8-18(12,15)16/h3-6,9H,2,7-8H2,1H3
InChI Key KZYCUCAZAITGMW-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(4-methylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
Database Links
GtoPdb PubChem SID 178102745
PubChem CID 9947811
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