2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one

C4H5NO4S — CID 45489783

IUPAC2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
SMILESCC1=CC(=O)N=S(=O)(O)O1
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6,7,8)
InChIKeyPHFOXBFGARFIGK-UHFFFAOYSA-N
MW163.15 g/mol
LogP0.30
Rot. Bonds

About 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one

2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one (PubChem CID 45489783) has the molecular formula C4H5NO4S and a molecular weight of 163.15 g/mol. Its IUPAC name is 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one.

Molecular Properties

Compound Name2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
PubChem CID45489783
Molecular FormulaC4H5NO4S
Molecular Weight163.15 g/mol
Exact Mass162.99
IUPAC Name2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one
SMILESCC1=CC(=O)N=S(=O)(O)O1
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6,7,8)
InChIKeyPHFOXBFGARFIGK-UHFFFAOYSA-N
XLogP0.30
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Acesulfame
CID 36573
Acesulfame Potassium
CID 11074431
3-Fluoro-6-methyl-2,2-dioxooxathiazin-4-one
CID 118588292
Acesulfame-d1
CID 138402780
Potassium 6-methyl-2-oxido-2-oxo-1-oxa-2lambda6-thia-3-azacyclohexa-2,5-dien-4-one
CID 45489782
6-Methyl-2-oxooxathiazin-4-one
CID 117722730
2,2-Dihydroxy-3,6-dimethyloxathiazin-4-one
CID 142470316
Potassium 2,2-dihydroxy-6-methyl-1-oxa-2lambda4-thia-3-azanidacyclohex-5-en-4-one
CID 144944569
2,2-Dihydroxy-6-methyloxathiazin-4-one
CID 144944570
2-Hydroxy-2-methoxy-6-methyloxathiazin-4-one
CID 145106295
3-Hydroxy-6-methyl-2-oxooxathiazin-4-one
CID 172742520
Lithium;hydride;3-hydroxy-6-methyl-2,2-dioxooxathiazin-4-one
CID 173613892

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The IUPAC name of 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one (CID 45489783) is 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one.
What is the SMILES notation for 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The canonical SMILES for 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one is CC1=CC(=O)N=S(=O)(O)O1.
What is the InChIKey of 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
The InChIKey is PHFOXBFGARFIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6,7,8).
What are the key properties of 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one?
2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one has a molecular weight of 163.15 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methyl-2-oxo-1-oxa-2λ6-thia-3-azacyclohexa-2,5-dien-4-one is sourced from PubChem (CID 45489783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).