2-(Ethylsulfonyl)-1,3-benzothiazole
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C9H9NO2S2
Molecular Weight: 227.303
InChI= 1/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3
IUPAC Name:  2-(Ethylsulfonyl)-1,3-benzothiazole
PubChem: 17428
NMRShiftDB: 21156
Spectrometer: Bruker AMX 400 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384326410.256-1207.6291 m 54 s
carbon (21)16384940025000.000-1387.4001 h 28 min


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.985815 (   17428)    2: 0.972736 (  597170)    3: 0.949572 ( 1543704)
    4: 0.927559 (10176933)    5: 0.915988 (11550382)    6: 0.908187 (  186524)
    7: 0.904824 (11601046)    8: 0.896983 (  768246)    9: 0.886548 (   31709)
   10: 0.884334 (   38770)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.969278 (   17428)    2: 0.925503 (  189593)    3: 0.916743 (10263406)
    4: 0.913665 (  395596)    5: 0.912015 (  331612)    6: 0.911976 (  952950)
    7: 0.910938 ( 2997876)    8: 0.907148 ( 2730582)    9: 0.906969 (  872732)
   10: 0.906969 ( 5341418)
			

Comments:

The complete HSQC/HMBC structure elucidation of 2-(ethylsulfonyl)-1,3-benzothiazole is not possible from the available data. HMBC 2-bond and 3-bond couplings cannot establish the correlations over four unprotonated atoms. But FindIt identifies the correct 2-(ethylsulfonyl)-1,3-benzothiazole structure at the top place.


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