2,2-dihydroxy-3,6-dimethyloxathiazin-4-one

C5H9NO4S — CID 142470316

IUPAC2,2-dihydroxy-3,6-dimethyloxathiazin-4-one
SMILESCC1=CC(=O)N(C)S(O)(O)O1
InChIInChI=1S/C5H9NO4S/c1-4-3-5(7)6(2)11(8,9)10-4/h3,8-9H,1-2H3
InChIKeyQDUMHEBIXNKVBV-UHFFFAOYSA-N
MW179.20 g/mol
LogP0.96
Rot. Bonds

About 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one

2,2-dihydroxy-3,6-dimethyloxathiazin-4-one (PubChem CID 142470316) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one.

Molecular Properties

Compound Name2,2-dihydroxy-3,6-dimethyloxathiazin-4-one
PubChem CID142470316
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name2,2-dihydroxy-3,6-dimethyloxathiazin-4-one
SMILESCC1=CC(=O)N(C)S(O)(O)O1
InChIInChI=1S/C5H9NO4S/c1-4-3-5(7)6(2)11(8,9)10-4/h3,8-9H,1-2H3
InChIKeyQDUMHEBIXNKVBV-UHFFFAOYSA-N
XLogP0.96
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one?
The IUPAC name of 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one (CID 142470316) is 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one.
What is the SMILES notation for 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one?
The canonical SMILES for 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one is CC1=CC(=O)N(C)S(O)(O)O1.
What is the InChIKey of 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one?
The InChIKey is QDUMHEBIXNKVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-4-3-5(7)6(2)11(8,9)10-4/h3,8-9H,1-2H3.
What are the key properties of 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one?
2,2-dihydroxy-3,6-dimethyloxathiazin-4-one has a molecular weight of 179.20 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-3,6-dimethyloxathiazin-4-one is sourced from PubChem (CID 142470316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).