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 Number	135273-74-4
PubChem CID	196876
IUPAC Name	1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
Molecular Formula	C8H13ClN2OS
Molecular Weight	220.72
Topological Polar Surface Area	51.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	164

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

CAS: 135273-74-4

CID: 196876

Formula: C8H13ClN2OS

MW: 220.72

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	220.72
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	220.0437119
Monoisotopic Mass	220.0437119
Topological Polar Surface Area	51.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes

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Chemical Information

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