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1X2 : Summary
Code 
|
1X2
|
One-letter code 
|
X
|
Molecule name 
|
6-isothiocyanatohexylbenzene
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Systematic names 
|
|
Formula 
|
C13 H17 N S
|
Formal charge 
|
0
|
Molecular weight 
|
219.346 Da
|
SMILES 
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
S=C=N/CCCCCCc1ccccc1 |
SMILES
|
CACTVS |
3.385 |
S=C=NCCCCCCc1ccccc1 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)CCCCCCN=C=S |
Canonical SMILES
|
CACTVS |
3.385 |
S=C=NCCCCCCc1ccccc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1ccc(cc1)CCCCCCN=C=S |
|
IUPAC InChI  | InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2 |
IUPAC InChI key  | VJNWEQGIPZMBMA-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count 
|
32 (15 without Hydrogen)
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Polymer type 
|
Bound ligand
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Type description 
|
NON-POLYMER
|
Type code 
|
HETAIN
|
Is modified 
|
No
|
Standard parent 
|
Not Assigned
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Defined at 
|
2014-02-25
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Last modified at 
|
2014-09-05
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Status 
|
Released
|
Obsoleted 
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Not Assigned
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|