Tetrahydrothiophene 1-oxide - CAS 1600-44-8

Catalog:	BB011598
Product Name:	Tetrahydrothiophene 1-oxide
CAS:	1600-44-8
Synonyms:	thiolane 1-oxide

Technical Data

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Computed Properties

IUPAC Name:	thiolane 1-oxide
Description:	Tetrahydrothiophene 1-oxide (CAS# 1600-44-8) is a useful research chemical.
Molecular Weight:	104.17
Molecular Formula:	C4H8OS
Canonical SMILES:	C1CCS(=O)C1
InChI:	InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
InChI Key:	ISXOBTBCNRIIQO-UHFFFAOYSA-N
Boiling Point:	235-237 °C
Density:	1.15 g/cm³
Appearance:	Dark brown liquid
MDL:	MFCD00005477
LogP:	1.39460

Publication Number	Title	Priority Date
WO-2015200670-A1	Ink composition including polyurethane	20140626
WO-2015193216-A1	Pyrazolyl-triazolyl-pyridines as pest-control agents	20140618
WO-2015193673-A1	Novel pharmaceutical formulations and their use in the treatment of periodontal disease	20140618
US-2015322073-A1	Benzimidazole Derivatives	20140509
WO-2015169734-A1	Pyrazoles for controlling invertebrate pests	20140505

PMID	Publication Date	Title	Journal
22330206	20120401	Identification of pharmacophore in bioactive metal complexes: Synthesis, spectroscopic characterization and application	European journal of medicinal chemistry
21688821	20110805	Formation of carbon-sulfur and carbon-selenium bonds by palladium-catalyzed decarboxylative cross-couplings of hindered 2,6-dialkoxybenzoic acids	The Journal of organic chemistry
21581777	20090110	fac-Aqua-dichloridotris(tetra-methyl-ene sulfoxide-κS)ruthenium(II)	Acta crystallographica. Section E, Structure reports online
18401853	20080701	1H chemical shifts in NMR. Part 27: proton chemical shifts in sulfoxides and sulfones and the magnetic anisotropy, electric field and steric effects of the SO bond	Magnetic resonance in chemistry : MRC
16834370	20060719	Photochemical route to the synthesis of thiolane 1-oxides	Journal of the American Chemical Society

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	61.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	104.02958605
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	104.02958605
Rotatable Bond Count:	0
Topological Polar Surface Area:	36.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3