α-Emtbl   Click here for help

GtoPdb Ligand ID: 2363

Synonyms: alpha-Emtbl
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 42.37
Molecular weight 144.06
XLogP 1.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC1(CC)CCSC1=O
Isomeric SMILES CC1(CC)CCSC1=O
InChI InChI=1S/C7H12OS/c1-3-7(2)4-5-9-6(7)8/h3-5H2,1-2H3
InChI Key PSYRIJIIQVMBLR-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-ethyl-3-methylthiolan-2-one
Synonyms Click here for help
alpha-Emtbl
Database Links Click here for help
BindingDB Ligand 50009179
ChEBI CHEBI:149832
ChEMBL Ligand CHEMBL34197
GtoPdb PubChem SID 135649922
PubChem CID 128423
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