Acetic acid 2-hexylsulfanyl-phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000366
- Name
- Acetic acid 2-hexylsulfanyl-phenyl ester
- Molecular Formula
- C14H20O2S
- Molecular Weight
- 252.37 g/mol
- Structure
-
- IUPAC Name
- (2-hexylsulfanylphenyl)acetate
- InChI
- InChI=1S/C14H20O2S/c1-3-4-5-8-11-17-14-10-7-6-9-13(14)16-12(2)15/h6-7,9-10H,3-5,8,11H2,1-2H3
- InChI Key
- IIONGZARVQOSAZ-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
252.37 g/mol
Computed by RDKit
- logP
-
5.64
Computed by ALOGPS
- logS
-
-5.31
Computed by ALOGPS
- Heavy Atom Count
-
17
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
-
7
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.