3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one

C4H5NO4S — CID 138402780

IUPAC3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one
SMILES[2H]N1C(=O)C=C(C)OS1(=O)=O
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/i/hD
InChIKeyYGCFIWIQZPHFLU-DYCDLGHISA-N
MW164.16 g/mol
LogP-0.72
Rot. Bonds

About 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one

3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one (PubChem CID 138402780) has the molecular formula C4H5NO4S and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one.

Molecular Properties

Compound Name3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one
PubChem CID138402780
Molecular FormulaC4H5NO4S
Molecular Weight164.16 g/mol
Exact Mass164.00
IUPAC Name3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one
SMILES[2H]N1C(=O)C=C(C)OS1(=O)=O
InChIInChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/i/hD
InChIKeyYGCFIWIQZPHFLU-DYCDLGHISA-N
XLogP-0.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one?
The IUPAC name of 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one (CID 138402780) is 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one.
What is the SMILES notation for 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one?
The canonical SMILES for 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one is [2H]N1C(=O)C=C(C)OS1(=O)=O.
What is the InChIKey of 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one?
The InChIKey is YGCFIWIQZPHFLU-DYCDLGHISA-N. The full InChI is InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)/i/hD.
What are the key properties of 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one?
3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one has a molecular weight of 164.16 g/mol, XLogP of -0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-6-methyl-2,2-dioxooxathiazin-4-one is sourced from PubChem (CID 138402780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).