NV-31

Ligand id: 2375

Name: NV-31

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 56.51
Molecular weight 190.1
XLogP 0.45
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
4-tert-butyl-1-oxothian-4-ol
Database Links
CAS Registry No. 335259-33-1 (source: Scifinder)
ChEMBL Ligand CHEMBL1092620
PubChem CID 10198012
Search Google for chemical match using the InChIKey BKPWCHDEUGQJRG-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BKPWCHDEUGQJRG
Search UniChem for chemical match using the InChIKey BKPWCHDEUGQJRG-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BKPWCHDEUGQJRG
Comments
Note that the ChEMBL entry linked to above represents the compound with charges on the sulphur and oxygen atoms.