Chemsketch tutorial

How to draw structure of molecule using Chemsketch: A free ware

1. TUMKUR UNIVERSITY


“How to draw structure of molecule using
Chemsketch: A free ware”

Prepared By
Divyarani K
II M.Sc. III Semester
DOS & R in Organic Chemistry
Tumkur University
Tumakuru

Under the Guidance
Dr. G. Krishnaswamy
Faculty
DOS & R in Organic Chemistry
Tumkur University
Tumakuru

2. 1.Starting chemsketch:

3. 2. Using Draw Normal tool:
➢ Make sure that the Draw Normal Tool is enabled on the structure toolbar and that the
Carbon button is selected on the atoms toolbar
➢ Click in an empty space to draw methane CH4

4. ➢ Point to CH4 to select ,and then click it to add a methyl group to it creating ethane CH3-
CH3

➢ Click twice the same carbon to draw 2-methyl propane

5. ➢ On the structure toolbar, click Set bond vertically, and click the lower bond of the
structure to rotate it to this orientation


➢ On the structure toolbar, click Draw Normal

6. ➢ Click the right most carbon to draw 2-methyl butane

➢ Repeat the above steps to draw the following homologous structures:

7. 3. Drawing double and triple bonds:
▪ On 2-methyl pentane structure, point to the last drawn bond, and then click it to make a
double bond.

▪ Click there again to make a triple bond:

8. 4. 2D optimization:
Creating the structure of cyclic alkanes:
➢ On the Structure toolbar, click Draw chains

➢ Drag in the workspace drawing a 9-membered chain

9. ➢ Right-click to quickly switch to the Draw Normal tool, and drag from one terminal
carbon atom to another in order to connect them with a bond

➢ On the Structure toolbar, click Clean Structure to obtain the following cycle

10. 5. Setting Charges and Defining Anions and Cations:
▪ On the Atoms toolbar, click Carbon(making sure that Draw Normal Tool becomes
active ) and then click three times at the same point of the workspace to draw the
following propane structure

▪ On the Atoms toolbar , click Nitrogen ,and then click the middle carbon atom to replace
it with the nitrogen

11. ▪ From the Charges/Radicals menu, choose Increment (+) charge tool, and then click on
the NH group of the topmost structure to make N-methylmethanaminium cation

13. Above set of structures can be drawn using chemsketch

14. 6. 3D Optimization:
Creating structure of Bicyclo[2.2.2]octane
▪ From the Options menu, choose preferences, and then, in the dialog box that appears switch to
the Structure tab.
▪ On the References toolbar, choose Cyclohexane, and click in the workspace to place a
cyclohexane ring.
▪ Click Draw Normal and draw the hydrocarbon bridge by dragging as shown in the figure

▪ On the Structure tool bar , click 3D Optimization to obtain a 3D model of the drawn structure

15. ▪ If the Switch to 3D Rotation mode check box on the structure tab of the Preferences
dialog box (options menu) is selected , you will be automatically switched to 3D rotation
mode after the 3D Optimization is completed. If you are not , click 3D Rotation on the
structure toolbar.
▪ Point it to any atom or bond on the structure and drag over the workspace to rotate the
structure until it is placed as shown.

Drawing the structure of triptycene from bicyclo[2.2.2]octane:

16. 7. Drawing a reaction:


▪ On the Structure toolbar , click Reaction Plus , and then place the plus sign between first
and second structures by clicking , click Reaction arrow and then either click or drag to
place the arrow as well.

17. 8. Labeling a reaction:
1. On the Structure toolbar, click Reaction Arrow Labeling
2. Click the reaction arrow to display the Edit Reaction Conditions dialog box .
3. In the upper box of the Edit Reaction Conditions dialog box, type 25, and then click
0
C on the right toolbar of
the dialog box
4. In the lower box type benzene

5. Click OK to close the dialog box. The reaction now looks like this

18. Source:
https://www.acdlabs.com/resources/freeware/chemsketch/