4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid

C4H7NO5S — CID 22563355

IUPAC4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC1COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C4H7NO5S/c1-3-2-10-11(8,9)5(3)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyHVOLVGXBUGAQJF-UHFFFAOYSA-N
MW181.17 g/mol
LogP-0.37
Rot. Bonds

About 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid

4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid (PubChem CID 22563355) has the molecular formula C4H7NO5S and a molecular weight of 181.17 g/mol. Its IUPAC name is 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
PubChem CID22563355
Molecular FormulaC4H7NO5S
Molecular Weight181.17 g/mol
Exact Mass181.00
IUPAC Name4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
SMILESCC1COS(=O)(=O)N1C(=O)O
InChIInChI=1S/C4H7NO5S/c1-3-2-10-11(8,9)5(3)4(6)7/h3H,2H2,1H3,(H,6,7)
InChIKeyHVOLVGXBUGAQJF-UHFFFAOYSA-N
XLogP-0.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid (CID 22563355) is 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid is CC1COS(=O)(=O)N1C(=O)O.
What is the InChIKey of 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
The InChIKey is HVOLVGXBUGAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO5S/c1-3-2-10-11(8,9)5(3)4(6)7/h3H,2H2,1H3,(H,6,7).
What are the key properties of 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid?
4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid has a molecular weight of 181.17 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid is sourced from PubChem (CID 22563355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).