1,3-Dithiane - CAS 505-23-7

Catalog:	BB027095
Product Name:	1,3-Dithiane
CAS:	505-23-7
Synonyms:	1,3-Dithiacyclohexane; 1,3-dithian; NSC 157830

Technical Data

Patents

Literatures

Computed Properties

IUPAC Name:	1,3-dithiane
Description:	1,3-Dithiane is used in umpolung reactions such as the Corey-Seebach reaction. 1,3-Dithiane shows potent direct-acting mutagenicity toward S. typhimurium TA98 and TA100.
Molecular Weight:	120.24
Molecular Formula:	C4H8S2
Canonical SMILES:	C1CSCSC1
InChI:	InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2
InChI Key:	WQADWIOXOXRPLN-UHFFFAOYSA-N
Boiling Point:	207-208°C at 760 mmHg
Melting Point:	52-55°C
Purity:	≥98%
Density:	1.14 g/cm³
Solubility:	1384 mg/L at 25 °C (est)
Appearance:	White crystalline powder with a stench
MDL:	MFCD00006654
LogP:	1.81400

Publication Number	Title	Priority Date
CN-112979495-A	Novel material for rapidly detecting metallic nickel and preparation and application thereof	20210226
CN-112851583-A	Novel benzazepine compounds, compositions and uses thereof	20210119
KR-102252498-B1	Film comprising thiourethane layer, composition for manufacturing thiourethane layer and manufacturing method of the same	20201005
CN-112067711-A	System and method for detecting acrimony of allium products by combining respiratory metabolic gas with simulated chewing gastric digestion	20200814
CN-112661681-A	Polymerizable compound	20200803

PMID	Publication Date	Title	Journal
22576951	20120714	Synthesis and applications of masked oxo-sulfinamides in asymmetric synthesis	Organic & biomolecular chemistry
22824902	20120701	Total synthesis of marinomycin A using salicylate as a molecular switch to mediate dimerization	Nature chemistry
22719599	20120601	2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane	Acta crystallographica. Section E, Structure reports online
22514021	20120525	A new 'turn-on' chemodosimeter for Hg2+: ICT fluorophore formation via Hg(2+)-induced carbaldehyde recovery from 1,3-dithiane	Chemical communications (Cambridge, England)
22863706	20120101	Dapson in heterocyclic chemistry, part V: synthesis, molecular docking and anticancer activity of some novel sulfonylbiscompounds carrying biologically active dihydropyridine, dihydroisoquinoline, 1,3-dithiolan, 1,3-dithian, acrylamide, pyrazole, pyrazolopyrimidine and benzochromenemoieties	Chemical & pharmaceutical bulletin

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Complexity:	32.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	120.0067426
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	120.0067426
Rotatable Bond Count:	0
Topological Polar Surface Area:	50.6
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8