(-)-tertatolol   Click here for help

GtoPdb Ligand ID: 64

Compound class: Synthetic organic
Comment: One of the enantiomers comprising the INN-assigned compound tertatolol.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 66.79
Molecular weight 295.16
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(COc1cccc2c1SCCC2)CNC(C)(C)C
Isomeric SMILES O[C@@H](COc1cccc2c1SCCC2)CNC(C)(C)C
InChI InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3/t13-/m1/s1
InChI Key HTWFXPCUFWKXOP-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R)-1-(tert-butylamino)-3-thiochroman-8-yloxypropan-2-ol
International Nonproprietary Names Click here for help
INN number INN
5211 tertatolol
Database Links Click here for help
GtoPdb PubChem SID 135651248
PubChem CID 23815478
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