5-Acetylisothiazole - CAS 3684-00-2

Catalog:	BB023100
Product Name:	5-Acetylisothiazole
CAS:	3684-00-2
Synonyms:	1-(5-isothiazolyl)ethanone; 1-(1,2-thiazol-5-yl)ethanone

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-(1,2-thiazol-5-yl)ethanone
Description:	5-Acetylisothiazole (CAS# 3684-00-2) is a useful research chemical.
Molecular Weight:	127.16
Molecular Formula:	C5H5NOS
Canonical SMILES:	CC(=O)C1=CC=NS1
InChI:	InChI=1S/C5H5NOS/c1-4(7)5-2-3-6-8-5/h2-3H,1H3
InChI Key:	MBWMPBZHWMUNDQ-UHFFFAOYSA-N
Boiling Point:	117.4 °C at 760 mmHg
Density:	1.226 g/cm³
LogP:	1.34570

Publication Number	Title	Priority Date
WO-2021055612-A1	Substituted imidazole carboxamides and their use in the treatment of medical disorders	20190917
CN-110621672-A	Cyclic sulfonamide compounds and methods of use thereof	20170302
EP-3589630-A1	Cyclic sulfamide compounds and methods of using same	20170302
JP-2020511436-A	Cyclic sulfamide compound and method of using the same	20170302
KR-20190126102-A	Cyclic sulfamide compounds and methods of using the same	20170302

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Carbonyl Compounds

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	127.00918496
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	127.00918496
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1