[2-(Benzylamino)-2-oxoethyl]-dimethylsulfanium;bromide

CovInDB Inhibitor

CI001616

Name

[2-(Benzylamino)-2-oxoethyl]-dimethylsulfanium;bromide

Molecular Formula

C₁₁H₁₆BrNOS

Molecular Weight

290.22 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C11H15NOS.BrH/c1-14(2)9-11(13)12-8-10-6-4-3-5-7-10;/h3-7H,8-9H2,1-2H3;1H

InChI Key

QOFWESBZUHGEQM-UHFFFAOYSA-N

Canonical SMILES

C[S+](C)CC(=O)NCc1ccccc1.[Br-]

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

290.22 g/mol

Computed by RDKit

logP

2.6

Computed by ALOGPS

logS

-3.37

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

4

Computed by RDKit

Topological Polar Surface Area

29.1 Ų

Computed by RDKit

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