2-Methylthiophenyl chloroacetate
Inhibitor information
- CovInDB Inhibitor
- CI000403
- Name
- 2-Methylthiophenyl chloroacetate
- Molecular Formula
- C9H9ClO2S
- Molecular Weight
- 216.68 g/mol
- Structure
-
- IUPAC Name
- (2-methylsulfanylphenyl)2-chloroacetate
- InChI
- InChI=1S/C9H9ClO2S/c1-13-8-5-3-2-4-7(8)12-9(11)6-10/h2-5H,6H2,1H3
- InChI Key
- DQYBNJQWRZNQQM-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccccc1OC(=O)CCl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
216.68 g/mol
Computed by RDKit
- logP
-
2.99
Computed by ALOGPS
- logS
-
-3.33
Computed by ALOGPS
- Heavy Atom Count
-
13
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.