User:ColorfulGalaxy/Sandbox

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This page is a sandbox for the upcoming guide for SMILES.

Name SMILES Example name Example SMILES
Zero bond . XKCD Oxygen crystal
[O].[O]
Single bond -[note 1] Ethane
C-C
Double bond = Ethene
C=C
Sesqui bond : Benzene (sesqui bond notation)
C1:C:C:C:C:C:1
Triple bond # Ethyne
C#C
Branch group R (R) Isobutane
CC(C)C
Branch group R via double bond (=R) Acetic acid
CC(=O)O
Teleport bond 1 Cyclohexane
C1CCCCC1
Teleport bond with multiple-digit ID such as "12" %12 tricyclo[2.1.0.01,3]pentane
C1%12CC2%12CC12
Aromatic carbon atom c Benzene (lowercase notation)
c1ccccc1
Aromatic nitrogen atom n Pyridine (lowercase notation)
n1ccccc1
Aromatic oxygen atom o Furan (lowercase notation)
o1cccc1
Element "A" with mass number b [bA] Deuterium gas
[2H][2H]
An "A" ion with positive charge b [A+b] Sodium ion
[Na+1]
An "A" ion with negative charge b [A-b] Chlorine ion
[Cl-1]
A       D
 \     /
  C = C
 /     \
B       E
[note 2]
A/C(B)=C(D)/E Cis-but-2-ene
[H]/C(C)=C([H])/C
D   B
 \ /
  A
  |
  E
[note 3]
A[C@](B)(D)E L-alanine
N[C@](C)([H])C(=O)O

Notes

  1. Single bond - is often omitted.
  2. You can also use the \ character. In this case, Cis-but-2-ene can be represented as C/C=C\C.
    If A is larger than B and D is larger than E, this is called a "Z-" structure. If A is smaller than B and D is larger than E, this is called a "E-" structure.
  3. This is a top view of the molecule, with the carbon atom obscured under the "A" with a single bond in between.
    The structure can also be represented as A[C@@](D)(B)E.

Category:Chemistry