3-Oxotetrahydrothiophene 1,1-Dioxide - CAS 17115-51-4

Catalog:	BB012722
Product Name:	3-Oxotetrahydrothiophene 1,1-Dioxide
CAS:	17115-51-4
Synonyms:	1,1-dioxo-3-thiolanone; 1,1-dioxothiolan-3-one

Technical Data

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Computed Properties

IUPAC Name:	1,1-dioxothiolan-3-one
Description:	3-Oxotetrahydrothiophene 1,1-Dioxide (CAS# 17115-51-4) is a useful research chemical.
Molecular Weight:	134.15
Molecular Formula:	C4H6O3S
Canonical SMILES:	C1CS(=O)(=O)CC1=O
InChI:	InChI=1S/C4H6O3S/c5-4-1-2-8(6,7)3-4/h1-3H2
InChI Key:	UOEHJNULMZMQNM-UHFFFAOYSA-N
Boiling Point:	393.3 °C at 760 mmHg
Density:	1.461 g/cm³
MDL:	MFCD00154869
LogP:	0.45480

Publication Number	Title	Priority Date
CN-111769324-A	High-voltage lithium ion battery electrolyte additive and lithium ion battery electrolyte containing additive	20200618
TW-201836203-A	Non-aqueous electrolyte additive, non-aqueous electrolyte, power storage device, lithium ion battery, and lithium ion capacitor	20170307
CA-3043206-A1	Indole derivatives useful as inhibitors of diacylglyceride o-acyltransferase 2	20161118
EP-3250204-A1	Inhibitors of the renal outer medullary potassium channel	20150129
EP-3250204-B1	Inhibitors of the renal outer medullary potassium channel	20150129

PMID	Publication Date	Title	Journal
21580720	20100324	5'-Amino-1,3-dioxo-2',3'-di-hydro-7'H-spiro-[indane-2,7'-thieno[3,2-b]pyran]-6'-carbonitrile 1',1'-dioxide	Acta crystallographica. Section E, Structure reports online
21580299	20100206	9-(3-Methoxy-phen-yl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexa-hydro-thieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide	Acta crystallographica. Section E, Structure reports online
21579718	20100109	5-Amino-7-(3-chloro-phen-yl)-3,7-di-hydro-2H-thieno[3,2-b]pyran-6-carbo-nitrile 1,1-dioxide	Acta crystallographica. Section E, Structure reports online
16971130	20061215	Structure-activity studies of cyclic ketone inhibitors of the serine protease plasmin: design, synthesis, and biological activity	Bioorganic & medicinal chemistry

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

Complexity:	196
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.00376522
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	134.00376522
Rotatable Bond Count:	0
Topological Polar Surface Area:	59.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.8