Chemical Terms : Isomers Functions

Isomers functions deal with various types of chemical isomerism such as:

  • tautomerism
  • stereoisomerism (tetrahedral, double bond)

The following examples introduce the Isomers functions:

Example 1 - tautomerism

Example 2 - tetrahedral stereoisomerism

Example 3 - double bond stereoisomerism

Example 1

We examine the following molecule in terms of tautomerism:

This molecule is a triple lactam and can undergo lactam-lactim tautomerism. The possible tautomeric forms can be generated by CT:

allTautomers()

The following compounds are enumerated by this function as tautomer forms of the original molecule:

 

Let's see which one is the dominant tautomer form on pH=2.

dominantTautomer(0, "2.0")

THIS EXPRESSION DOES NOT WORK WITH CT!

Example 2

We calculate the number of stereoisomers for tartaric acid:

tetrahedralStereoisomerCount()

 

This function returns 3 corresponding to the following structures:

          

 Alternatively, stereoisomerCount() function can also be used here.

Example 3

Let's study double bond stereoisomerism of this compound:

doubleBondStereoisomer(0)

This expression generates the first double bond stereoisomer of the input molecule as we use 0-based indexing in Chemical Terms: