3-hydroxy-6-methyl-2-oxooxathiazin-4-one

C4H5NO4S — CID 172742520

IUPAC3-hydroxy-6-methyl-2-oxooxathiazin-4-one
SMILESCC1=CC(=O)N(O)S(=O)O1
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5(7)10(8)9-3/h2,7H,1H3
InChIKeyJHEBIXNEWATAPV-UHFFFAOYSA-N
MW163.15 g/mol
LogP-0.28
Rot. Bonds

About 3-hydroxy-6-methyl-2-oxooxathiazin-4-one

3-hydroxy-6-methyl-2-oxooxathiazin-4-one (PubChem CID 172742520) has the molecular formula C4H5NO4S and a molecular weight of 163.15 g/mol. Its IUPAC name is 3-hydroxy-6-methyl-2-oxooxathiazin-4-one.

Molecular Properties

Compound Name3-hydroxy-6-methyl-2-oxooxathiazin-4-one
PubChem CID172742520
Molecular FormulaC4H5NO4S
Molecular Weight163.15 g/mol
Exact Mass162.99
IUPAC Name3-hydroxy-6-methyl-2-oxooxathiazin-4-one
SMILESCC1=CC(=O)N(O)S(=O)O1
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5(7)10(8)9-3/h2,7H,1H3
InChIKeyJHEBIXNEWATAPV-UHFFFAOYSA-N
XLogP-0.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-methyl-2-oxooxathiazin-4-one?
The IUPAC name of 3-hydroxy-6-methyl-2-oxooxathiazin-4-one (CID 172742520) is 3-hydroxy-6-methyl-2-oxooxathiazin-4-one.
What is the SMILES notation for 3-hydroxy-6-methyl-2-oxooxathiazin-4-one?
The canonical SMILES for 3-hydroxy-6-methyl-2-oxooxathiazin-4-one is CC1=CC(=O)N(O)S(=O)O1.
What is the InChIKey of 3-hydroxy-6-methyl-2-oxooxathiazin-4-one?
The InChIKey is JHEBIXNEWATAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO4S/c1-3-2-4(6)5(7)10(8)9-3/h2,7H,1H3.
What are the key properties of 3-hydroxy-6-methyl-2-oxooxathiazin-4-one?
3-hydroxy-6-methyl-2-oxooxathiazin-4-one has a molecular weight of 163.15 g/mol, XLogP of -0.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-methyl-2-oxooxathiazin-4-one is sourced from PubChem (CID 172742520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).