[2-(4-Fluoroanilino)-2-oxoethyl]-dimethylsulfanium;bromide

CovInDB Inhibitor

CI001615

Name

[2-(4-Fluoroanilino)-2-oxoethyl]-dimethylsulfanium;bromide

Molecular Formula

C₁₀H₁₃BrFNOS

Molecular Weight

294.19 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

[2-(4-fluoroanilino)-2-oxo-ethyl]-dimethyl-sulfonium;bromide

InChI

InChI=1S/C10H12FNOS.BrH/c1-14(2)7-10(13)12-9-5-3-8(11)4-6-9;/h3-6H,7H2,1-2H3;1H

InChI Key

QYLQMIXACXAENB-UHFFFAOYSA-N

Canonical SMILES

C[S+](C)CC(=O)Nc1ccc(F)cc1.[Br-]

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

294.19 g/mol

Computed by RDKit

logP

2.63

Computed by ALOGPS

logS

-3.93

Computed by ALOGPS

Heavy Atom Count

14

Computed by RDKit

Ring Count

1

Computed by RDKit

Hydrogen Bond Acceptor Count

1

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

3

Computed by RDKit

Topological Polar Surface Area

29.1 Ų

Computed by RDKit

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