1,1-dioxothiazinane-3-carboxylic acid

C5H9NO4S — CID 59854248

IUPAC1,1-dioxothiazinane-3-carboxylic acid
SMILESO=C(O)C1CCCS(=O)(=O)N1
InChIInChI=1S/C5H9NO4S/c7-5(8)4-2-1-3-11(9,10)6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXKGDUVCKMNVHAB-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.85
Rot. Bonds1

About 1,1-dioxothiazinane-3-carboxylic acid

1,1-dioxothiazinane-3-carboxylic acid (PubChem CID 59854248) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,1-dioxothiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxothiazinane-3-carboxylic acid
PubChem CID59854248
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name1,1-dioxothiazinane-3-carboxylic acid
SMILESO=C(O)C1CCCS(=O)(=O)N1
InChIInChI=1S/C5H9NO4S/c7-5(8)4-2-1-3-11(9,10)6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXKGDUVCKMNVHAB-UHFFFAOYSA-N
XLogP-0.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxothiazinane-3-carboxylic acid?
The IUPAC name of 1,1-dioxothiazinane-3-carboxylic acid (CID 59854248) is 1,1-dioxothiazinane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxothiazinane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxothiazinane-3-carboxylic acid is O=C(O)C1CCCS(=O)(=O)N1.
What is the InChIKey of 1,1-dioxothiazinane-3-carboxylic acid?
The InChIKey is XKGDUVCKMNVHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-5(8)4-2-1-3-11(9,10)6-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of 1,1-dioxothiazinane-3-carboxylic acid?
1,1-dioxothiazinane-3-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxothiazinane-3-carboxylic acid is sourced from PubChem (CID 59854248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).