Acetic acid 2-[(6-bromohexyl)thio]phenyl ester
Inhibitor information
- CovInDB Inhibitor
- CI000323
- Name
- Acetic acid 2-[(6-bromohexyl)thio]phenyl ester
- Molecular Formula
- C14H19BrO2S
- Molecular Weight
- 331.27 g/mol
- Structure
-
- IUPAC Name
- [2-(6-bromohexylsulfanyl)phenyl]acetate
- InChI
- InChI=1S/C14H19BrO2S/c1-12(16)17-13-8-4-5-9-14(13)18-11-7-3-2-6-10-15/h4-5,8-9H,2-3,6-7,10-11H2,1H3
- InChI Key
- QMKSQFQZSOFTIW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc1ccccc1SCCCCCCBr
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
331.27 g/mol
Computed by RDKit
- logP
-
5.5
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
-
8
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.