(2-Anilino-2-oxoethyl)-dimethylsulfanium;bromide

CovInDB Inhibitor

CI001611

Name

(2-Anilino-2-oxoethyl)-dimethylsulfanium;bromide

Molecular Formula

C₁₀H₁₄BrNOS

Molecular Weight

276.2 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

(2-anilino-2-oxo-ethyl)-dimethyl-sulfonium;bromide

InChI

InChI=1S/C10H13NOS.BrH/c1-13(2)8-10(12)11-9-6-4-3-5-7-9;/h3-7H,8H2,1-2H3;1H

InChI Key

LISIAFLDHKPPHG-UHFFFAOYSA-N

Canonical SMILES

C[S+](C)CC(=O)Nc1ccccc1.[Br-]

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

276.2 g/mol

Computed by RDKit

logP

2.28

Computed by ALOGPS

logS

-3.16

Computed by ALOGPS

Heavy Atom Count

13

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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No similar natural compounds found for this inhibitor.