Thiomaltol - CAS 23060-85-7

Catalog:	BB057431
Product Name:	Thiomaltol
CAS:	23060-85-7
Synonyms:	2-Methyl-3-hydroxy-4-thiopyrone; 3-Hydroxy-2-methyl-4-pyranthione; 3-Hydroxy-2-methyl-4H-pyran-4-thione

Technical Data

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Computed Properties

IUPAC Name:	3-hydroxy-2-methylpyran-4-thione
Description:	Thiomaltol was shown as a promising lead compounds for the development of slow-binding inhibitor of Bacillus anthracis.
Molecular Weight:	142.18
Molecular Formula:	C6H6O2S
Canonical SMILES:	CC1=C(C(=S)C=CO1)O
InChI:	InChI=1S/C6H6O2S/c1-4-6(7)5(9)2-3-8-4/h2-3,7H,1H3
InChI Key:	GKLSXUGPECNEMX-UHFFFAOYSA-N
References:	Schlesinger, S . R., et al. J. Enzyme. Inhib. Med. Chem., 28, 137 (2013).

Publication Number	Title	Priority Date
US-10533018-B2	Antimicrobial prochelators to target drug-resistant bacteria and methods of making and using the same	20150629
US-2018194778-A1	Antimicrobial prochelators to target drug-resistant bacteria and methods of making and using the same	20150629
WO-2017004077-A1	Antimicrobial prochelators to target drug-resistant bacteria and methods of making and using the same	20150629
US-10155936-B2	Parkin ligase activation methods and compositions	20141205
US-2016160205-A1	Parkin ligase activation methods and compositions	20141205
US-2020087648-A1	Parkin ligase activation methods and compositions	20141205
US-2012276152-A1	Systems and methods of using zinc-chelator to treat myocardial infarction	20110429
US-2011312905-A1	Stimulus-triggered prodrugs	20100622
US-8889638-B2	Stimulus-triggered prodrugs	20100622
US-2011270225-A1	Method for increased uptake of beneficial agent and ejection fraction by postconditioning procedures	20100430

PMID	Publication Date	Title	Journal
21189019	20110127	Identifying chelators for metalloprotein inhibitors using a fragment-based approach	Journal of medicinal chemistry
18257546	20080407	Unexpected C-H activation of Ru(II)-dithiomaltol complexes upon oxidation	Inorganic chemistry
16025179	20050807	Synthesis, structure and spectroscopy of new thiopyrone and hydroxypyridinethione transition-metal complexes	Dalton transactions (Cambridge, England : 2003)
14606841	20031117	Metal complexes of the trans-influencing ligand thiomaltol	Inorganic chemistry

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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:	203
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.0088506
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	142.0088506
Rotatable Bond Count:	0
Topological Polar Surface Area:	61.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1