Acetic acid 2-(2-butynylthio)phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000306
- Name
- Acetic acid 2-(2-butynylthio)phenyl ester
- Molecular Formula
- C12H12O2S
- Molecular Weight
- 220.29 g/mol
- Structure
-
- IUPAC Name
- (2-but-2-ynylsulfanylphenyl)acetate
- InChI
- InChI=1S/C12H12O2S/c1-3-4-9-15-12-8-6-5-7-11(12)14-10(2)13/h5-8H,9H2,1-2H3
- InChI Key
- IQRFDMXVSVKPHV-UHFFFAOYSA-N
- Canonical SMILES
- CC#CCSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
220.29 g/mol
Computed by RDKit
- logP
-
3.67
Computed by ALOGPS
- logS
-
-4.08
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
26.3 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.