3-hydroxy-2-methyl-4H-pyran-4-thione
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Basic information
- CAS
23060-85-7- Standard SMILES
Cc1occc(=S)c1O- InChIKey
GKLSXUGPECNEMX-UHFFFAOYSA-N- Molecular formula
- C6H6O2S
- Average molar mass
- 142.18 g/mol
- Monoisotopic mass
- 142.0088506
Overview
inhibits Bla2 beta-lactamase; structure in first source
Names & identifiers
- Preferred name
- 3-hydroxy-2-methyl-4H-pyran-4-thione
- IUPAC
- 3-hydroxy-2-methylpyran-4-thione
- English name
- 4H-Pyran-4-thione,3-hydroxy-2-methyl-(8CI,9CI)
- Molecular formula
- C6H6O2S
- Molecular weight
- 142.18
Names & synonyms
3-hydroxy-2-methyl-4H-pyran-4-thione23060-85-7thiomaltolRefChem:94109835-049-43-hydroxy-2-methylpyran-4-thioneCHEMBL16506154H-Pyran-4-thione,3-hydroxy-2-methyl-(8CI,9CI)MFCD011147672-methyl-4-thioxopyran-3-olSCHEMBL1298212KUC106818N
Show more names
YAA06085BDBM50335803EBC-06155SBB086239AKOS006276748KSC-11-239-14H-Pyran-4-thione, 3-hydroxy-2-methyl-EN300-378903
Database identifiers
- CAS
23060-85-7- PubChem CID
- 4196858
- ChEMBL
CHEMBL1650615- EC Number
- 835-049-4
- Nikkaji
- J1.976.223H
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315-H335-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315-H335-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.
Applications
UsesThiomaltol was shown as a promising lead compounds for the development of slow-binding inhibitor of Bacillus anthracis.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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