Difference between revisions of "User:ColorfulGalaxy/Sandbox"
Line 10: | Line 10: | ||
| Double bond || <code>=</code> || Ethene || <pre>C=C</pre> | | Double bond || <code>=</code> || Ethene || <pre>C=C</pre> | ||
|- | |- | ||
− | | [[Linguistics Club|Sesqui]] bond || <code>:</code> || Benzene (sesqui bond notation) || <pre>C | + | | [[Linguistics Club|Sesqui]] bond || <code>:</code> || Benzene (sesqui bond notation) || <pre>C1:C:C:C:C:C:1</pre> |
|- | |- | ||
| Triple bond || <code>#</code> || Ethyne || <pre>C#C</pre> | | Triple bond || <code>#</code> || Ethyne || <pre>C#C</pre> | ||
|- | |- | ||
− | | Branch group R || <code>(R)</code> || Isobutane || <pre>CC(C)C</pre> | + | | Branch group R || <code>(<i>R</i>)</code> || Isobutane || <pre>CC(C)C</pre> |
+ | |- | ||
+ | | Branch group R via double bond || <code>(=<i>R</i>)</code> || Acetic acid || <pre>CC(=O)O</pre> | ||
+ | |- | ||
+ | | Teleport bond || <code><i>1</i></code> || Cyclohexane || <pre>C1CCCCC1</pre> | ||
+ | |- | ||
+ | | Teleport bond with multiple-digit ID such as "12" || <code>%<i>12</i></code> || tricyclo[2.1.0.0<sup>1,3</sup>]pentane || <pre>C1%12CC2%12CC12</pre> | ||
+ | |- | ||
+ | | Aromatic carbon atom || <code>c</code> || Benzene (lowercase notation) || <pre>c1ccccc1</pre> | ||
+ | |- | ||
+ | | Aromatic nitrogen atom || <code>n</code> || Pyridine (lowercase notation) || <pre>n1ccccc1</pre> | ||
+ | |- | ||
+ | | Aromatic oxygen atom || <code>o</code> || Furan (lowercase notation) || <pre>o1cccc1</pre> | ||
|- | |- | ||
| Element "A" with mass number b || <code>[<i>bA</i>]</code> || Deuterium gas || <pre>[2H][2H]</pre> | | Element "A" with mass number b || <code>[<i>bA</i>]</code> || Deuterium gas || <pre>[2H][2H]</pre> | ||
|- | |- | ||
| An "A" ion with positive charge b || <code>[<i>A</i>+<i>b</i>]</code> || Sodium ion || <pre>[Na+1]</pre> | | An "A" ion with positive charge b || <code>[<i>A</i>+<i>b</i>]</code> || Sodium ion || <pre>[Na+1]</pre> | ||
+ | |- | ||
+ | | An "A" ion with negative charge b || <code>[<i>A</i>-<i>b</i>]</code> || Chlorine ion || <pre>[Cl-1]</pre> | ||
+ | |- | ||
+ | | <pre>A D | ||
+ | \ / | ||
+ | C = C | ||
+ | / \ | ||
+ | B E</pre><ref group="note" name="cistrans"/> || <code><i>A</i>/C(<i>B</i>)=C(<i>D</i>)/<i>E</i></code> || Cis-but-2-ene || <pre>[H]/C(C)=C([H])/C</pre> | ||
+ | |- | ||
+ | | <pre>D B | ||
+ | \ / | ||
+ | A | ||
+ | | | ||
+ | E</pre><ref group="note" name="chirality"/> || <code><i>A</i>[C@](<i>B</i>)(<i>D</i>)<i>E</i></code> || L-alanine || <pre>N[C@](C)([H])C(=O)O</pre> | ||
|} | |} | ||
Line 24: | Line 50: | ||
<references group="note"> | <references group="note"> | ||
<ref name="singlebond">Single bond <code>-</code> is often omitted.</ref> | <ref name="singlebond">Single bond <code>-</code> is often omitted.</ref> | ||
+ | <ref name="cistrans">You can also use the <code>\</code> character. In this case, Cis-but-2-ene can be represented as <code>C/C=C\C</code>.<br>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.</ref> | ||
+ | <ref name="chirality">This is a top view of the molecule, with the carbon atom obscured under the "A" with a single bond in between.<br>The structure can also be represented as <code><i>A</i>[C@@](<i>D</i>)(<i>B</i>)<i>E</i></code>.</ref> | ||
</references> | </references> | ||
[[:Category:Chemistry]] | [[:Category:Chemistry]] |
Revision as of 11:58, 30 April 2023
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
- ↑ Single bond
-
is often omitted. - ↑ You can also use the
\
character. In this case, Cis-but-2-ene can be represented asC/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. - ↑ 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 asA[C@@](D)(B)E
.