How do chemists know what compounds to make?

Question

I get that chemical reactions can let us take/make useful compounds. We probably have a way of figuring out what atoms are in a liquid by weighing it and doing some math, and then figuring out the structure.

But how does a dish soap manufacturer know what array/collections of atoms will remove the most stuff? Can you guess the properties of an element by looking at it? Do we just copy nature’s pre-made chemicals? Can a chemist walk into a lab and create a non-toxic fluid that makes me start sweating a ton?

If you drew a structure, is there anyone whos able to tell you if “that would kill you instantly” or “that would just be like water but grape-flavored”? I know h2o and h2o2 do VERY different things, so its not like we can compare it to similar structures

In: 2

Answer 1

Short answer is no, nobody can tell you that from a structure. But, from the ways that we know that certain substructures behave we can make educated guesses and sometimes very accurate predictions on how a given structure will behave. If one invokes computational chemistry and (electron) density functional theory simulations then we can often give a very good prediction of how a previously nonexistent compound will act in a given specific circumstance.