2-(Methylthio)phenol, trifluoroacetate
Inhibitor information
- CovInDB Inhibitor
- CI000428
- Name
- 2-(Methylthio)phenol, trifluoroacetate
- Molecular Formula
- C9H7F3O2S
- Molecular Weight
- 236.21 g/mol
- Structure
-
- IUPAC Name
- (2-methylsulfanylphenyl)2,2,2-trifluoroacetate
- InChI
- InChI=1S/C9H7F3O2S/c1-15-7-5-3-2-4-6(7)14-8(13)9(10,11)12/h2-5H,1H3
- InChI Key
- LEZWNOGJVIFLIU-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccccc1OC(=O)C(F)(F)F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
236.21 g/mol
Computed by RDKit
- logP
-
3.13
Computed by ALOGPS
- logS
-
-4.71
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
-
2
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.