Bromoacetic acid 2-(methylthio)phenyl ester

Inhibitor information

CovInDB Inhibitor
CI000409
Name
Bromoacetic acid 2-(methylthio)phenyl ester
Molecular Formula
C9H9BrO2S
Molecular Weight
261.14 g/mol
Structure
2D structure
IUPAC Name
(2-methylsulfanylphenyl)2-bromoacetate
InChI
InChI=1S/C9H9BrO2S/c1-13-8-5-3-2-4-7(8)12-9(11)6-10/h2-5H,6H2,1H3
InChI Key
HVEBNOSWEDEIGI-UHFFFAOYSA-N
Canonical SMILES
CSc1ccccc1OC(=O)CBr
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

261.14 g/mol

Computed by RDKit

logP

3.24

Computed by ALOGPS

logS

-3.94

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

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ZC264414

Similarity Score: 0.56



Similar Natural compounds

No similar natural compounds found for this inhibitor.