IUPAC Name to SMILES Converter
In short: Convert systematic names to SMILES or import compounds from PubChem by name/CID. It is free, works in your web browser and needs no download.
Convert IUPAC names or PubChem compound names to SMILES. Useful for turning literature names into structure strings.
Input and output formats
| Input: IUPAC name | Output: SMILES | |
|---|---|---|
| Full name | IUPAC name | SMILES (Simplified Molecular Input Line Entry System) |
| What it holds | The systematic chemical name made with IUPAC naming rules. | Atoms, bonds, rings, charges and stereo as one line of text. No coordinates. |
| File or form | Text | .smi or plain text |
File Format Explained
IUPAC names are formal chemical names designed to describe structure systematically. They are useful in publications and teaching, but long names can be hard to paste into software workflows.
SMILES is a compact structure string used by drawing tools, databases, cheminformatics scripts, and converters. Converting IUPAC to SMILES helps turn a literature name into a machine-readable structure.
Name resolution works best for unambiguous, recognized names. Salts, mixtures, stereochemistry, common names, and spelling variations may return no result or a different record.
Tips for name-to-SMILES conversion
Systematic IUPAC names encode a structure precisely, but they are long and easy to mistype. Converting a name to SMILES gives you a compact, machine-readable structure you can paste into drawing tools or spreadsheets.
Examples
- propan-2-ol →
CC(C)O - 2-acetyloxybenzoic acid (aspirin) →
CC(=O)OC1=CC=CC=C1C(=O)O - (2S)-2-aminopropanoic acid (L-alanine) →
C[C@@H](C(=O)O)N
Getting good results
- Copy names exactly, including locants, commas, hyphens, and brackets: 1,2-dichloroethane is not the same as 1,1-dichloroethane.
- Include stereodescriptors such as (R), (S), (E), or (Z) if you need a specific isomer; otherwise stereochemistry may be left undefined.
- Common names such as caffeine often work too, but very new or rare trade names may not.
- Watch for typographic characters from PDFs, such as special dashes or primes, and replace them with plain hyphens and apostrophes.
Going the other way? Use SMILES to IUPAC Name.
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