Allyl isothiocyanate (also called 3-isothiocyanatoprop-1-ene, AITC) has the formula C4H5NS and a molar mass of 99.16 g/mol. The model above is PubChem's computed 3D conformer: drag to rotate, scroll to zoom, and use the measurement tools to read bond lengths and angles.
Explore in 3D Space-filling model PubChem
| IUPAC name | 3-isothiocyanatoprop-1-ene |
|---|---|
| SMILES | C=CCN=C=S |
| PubChem CID | 5971 |
| Other names | 3-isothiocyanatoprop-1-ene, AITC, Redskin, Allylsenfoel, Allylsenevol |
Atoms use the standard CPK colors: carbon gray, hydrogen white, oxygen red, nitrogen blue, sulfur yellow. Switch to Spacefill to see the molecule's overall shape and size, or Stick for a clear view of the bonds. Click two atoms in distance mode to measure a bond length in ångströms.
3D coordinates are PubChem's computed conformer, one low-energy shape of the molecule. Flexible molecules can take many other shapes.