Acetic acid 2-(2-heptenylthio)phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000285
- Name
- Acetic acid 2-(2-heptenylthio)phenyl ester
- Molecular Formula
- C15H20O2S
- Molecular Weight
- 264.4 g/mol
- Structure
-
- IUPAC Name
- [2-[(E)-hept-2-enyl]sulfanylphenyl]acetate
- InChI
- InChI=1S/C15H20O2S/c1-3-4-5-6-9-12-18-15-11-8-7-10-14(15)17-13(2)16/h6-11H,3-5,12H2,1-2H3/b9-6+
- InChI Key
- PATGJLPVLHHXBZ-RMKNXTFCSA-N
- Canonical SMILES
- CCCC/C=C/CSc1ccccc1OC(C)=O
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
264.4 g/mol
Computed by RDKit
- logP
-
5.61
Computed by ALOGPS
- logS
-
-6.04
Computed by ALOGPS
- Heavy Atom Count
-
18
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 |
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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.