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2-(tert-Butyl)-5-chloro-1,1-dioxoisothiazol-3(2H)-one

2-(tert-Butyl)-5-chloro-1,1-dioxoisothiazol-3(2H)-one - CAS 850314-47-5

Catalog:	BB037416
Product Name:	2-(tert-Butyl)-5-chloro-1,1-dioxoisothiazol-3(2H)-one
CAS:	850314-47-5
Synonyms:	2-tert-butyl-5-chloro-1,1-dioxo-3-isothiazolone; 2-tert-butyl-5-chloro-1,1-dioxo-1,2-thiazol-3-one

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	2-tert-butyl-5-chloro-1,1-dioxo-1,2-thiazol-3-one
Description:	2-(tert-Butyl)-5-chloro-1,1-dioxoisothiazol-3(2H)-one (CAS# 850314-47-5) is a useful research chemical.
Molecular Weight:	223.68
Molecular Formula:	C7H10ClNO3S
Canonical SMILES:	CC(C)(C)N1C(=O)C=C(S1(=O)=O)Cl
InChI:	InChI=1S/C7H10ClNO3S/c1-7(2,3)9-6(10)4-5(8)13(9,11)12/h4H,1-3H3
InChI Key:	HVIHMBJTRYBOCP-UHFFFAOYSA-N
Appearance:	Solid
LogP:	2.05580

Publication Number	Title	Priority Date
EP-1991544-A2	Substituted imidazole derivatives and their use as ptpase inhibitors	20060130
US-2007191385-A1	Substituted imidazole derivatives, compositions, and methods of use as PTPase inhibitors	20060130
US-2010113331-A1	Substituted Imidazole Derivatives, Compositions, and Methods of Use as PtPase Inhibitors	20060130
US-2012196906-A1	Substituted Imidazole Derivatives, Compositions, and Methods of Use as PTPase Inhibitors	20060130
US-7723369-B2	Substituted imidazole derivatives, compositions, and methods of use as PTPase inhibitors	20060130

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Related Functional Groups

Carbonyl Compounds

[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[17432-37-0]
2,3,5,6-Tetramethylbenzaldehyde
[108397-75-7]
2,4,6-Trimethylpyrimidine-5-carboxylic Acid
[69616-74-6]
2',4-Dihydroxy-3',4',6'-trimethoxychalcone

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	372
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.0069920
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	223.0069920
Rotatable Bond Count:	1
Topological Polar Surface Area:	62.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1