Simplified Molecular Input Line Entry System: Difference between revisions

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[[Aromaticity|Aromatic]] rings such as [[benzene]] may be written in one of three forms:

# In [[August Kekulé|Kekulé]] form with alternating single and double bonds, e.g. <code>C1=CC=CC=C1</code>,

# Using the aromatic bond symbol <code>:</code>, e.g. <code>C:1:C:C:C:C:C1</code>,{{Citation needed|date=June 2025|reason=Not mentioned in www.daylight.com/dayhtml/doc/theory/theory.smiles.html, probably SMARTS related.}} or

# Most commonly, by writing the constituent B, C, N, O, P and S atoms in lower-case forms <code>b</code>, <code>c</code>, <code>n</code>, <code>o</code>, <code>p</code> and <code>s</code>, respectively.

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===Isotopes===

[[Isotopes]] are specified with a number equal to the integer isotopic mass preceding the atomic symbol. [[Benzene]] in which one atom is [[carbon-14]] is written as <code>[14c14cH]1ccccc1</code> and [[deuterochloroform]] is <code>[2H]C(Cl)(Cl)Cl</code>.

=== Examples ===

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|-----

|[[Methyl isocyanate]] (MIC)

|[[File:Methyl isocyanate.svg|frameless|120px|class=skin-invert-image]]

|<code>CN=C=O</code>

|-----

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== References ==

{{Reflist|33em}}

{{Molecular visualization}}