2-Acetoxyphenyl methyl sulfide
Inhibitor information
- CovInDB Inhibitor
- CI000103
- Name
- 2-Acetoxyphenyl methyl sulfide
- Molecular Formula
- C9H10O2S
- Molecular Weight
- 182.24 g/mol
- Structure
-
- IUPAC Name
- (2-methylsulfanylphenyl)acetate
- InChI
- InChI=1S/C9H10O2S/c1-7(10)11-8-5-3-4-6-9(8)12-2/h3-6H,1-2H3
- InChI Key
- AVQLMCFSPDGCKF-UHFFFAOYSA-N
- Canonical SMILES
- CSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
182.24 g/mol
Computed by RDKit
- logP
-
2.78
Computed by ALOGPS
- logS
-
-2.33
Computed by ALOGPS
- Heavy Atom Count
-
12
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 |
|---|