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TG-2-IN-1

CAT: 0607-BA7775-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7775-100Size:100 mg
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CAS Number
135273-74-4
Form
A solid
Molecular Formula
C8H13ClN2OS
Molecular Weight
220.72
Shipping Conditions
Blue ice
Storage Conditions
Tightly sealed and desiccated at 4°C.

Chemical Information

1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride

1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium chloride is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.

CAS Number135273-74-4
PubChem CID196876
IUPAC Name1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity164
SMILES
CC(=O)CSC1=[N+](C=CN1C)C.[Cl-]
InChI
InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKey
NFZZAUJDSJWLTQ-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride
CAS: 135273-74-4
CID: 196876
Formula: C8H13ClN2OS
MW: 220.72
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight220.72
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass220.0437119
Monoisotopic Mass220.0437119
Topological Polar Surface Area51.2 Ų
Heavy Atom Count13
Formal Charge0
Complexity164
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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