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2,3-Dihydro-3-oxothieno[2,3-d]isothiazole 1,1-Dioxide

2,3-Dihydro-3-oxothieno[2,3-d]isothiazole 1,1-Dioxide - CAS 59337-94-9

Catalog:	BB067676
Product Name:	2,3-Dihydro-3-oxothieno[2,3-d]isothiazole 1,1-Dioxide
CAS:	59337-94-9
Synonyms:	Thieno[2,3-d]isothiazol-3(2H)-one 1,1-Dioxide

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	1,1-dioxothieno[2,3-d][1,2]thiazol-3-one
Description:	2,3-Dihydro-3-oxothieno[2,3-d]isothiazole 1,1-Dioxide is used as a reactant in the synthesis of 3-(azol-1-yl)thienoisothiazole 1,1-dioxides.
Molecular Weight:	189.21
Molecular Formula:	C5H3NO3S2
Canonical SMILES:	C1=CSC2=C1S(=O)(=O)NC2=O
InChI:	InChI=1S/C5H3NO3S2/c7-5-4-3(1-2-10-4)11(8,9)6-5/h1-2H,(H,6,7)
InChI Key:	XVCRMQNYJBQTPD-UHFFFAOYSA-N
References:	Vega, Salvador, et al. Euro. J. of Med. Chem., 23(4), 329-34 (1988).

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	291
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.9554353
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	188.9554353
Rotatable Bond Count:	0
Topological Polar Surface Area:	99.9Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4