DTI

3,4-DIMETHYLTHIAZOLIUM ION

Created:	2001-01-24
Last modified:	2012-01-25

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1 entries where DTI is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	15
Chiral Atom Count	0
Bond Count	15
Aromatic Bond Count	5

2D diagram of DTI

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Chemical Component Summary
Name	3,4-DIMETHYLTHIAZOLIUM ION
Systematic Name (OpenEye OEToolkits)	3,4-dimethyl-1,3-thiazol-3-ium
Formula	C₅ H₈ N S
Molecular Weight	114.189
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	s1cc([n+](c1)C)C
SMILES	CACTVS	3.370	Cc1csc[n+]1C
SMILES	OpenEye OEToolkits	1.7.6	Cc1csc[n+]1C
Canonical SMILES	CACTVS	3.370	Cc1csc[n+]1C
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1csc[n+]1C
InChI	InChI	1.03	InChI=1S/C5H8NS/c1-5-3-7-4-6(5)2/h3-4H,1-2H3/q+1
InChIKey	InChI	1.03	RHRPPNDIWVFSRX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	420767
ChEMBL	CHEMBL1232387
CCDC/CSD	BOPHAQ

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.