5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid

C7H10N2O4S — CID 161449908

IUPAC5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
SMILESO=C1CSCC(C(=O)O)NC(=O)CN1
InChIInChI=1S/C7H10N2O4S/c10-5-1-8-6(11)3-14-2-4(9-5)7(12)13/h4H,1-3H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyAAEPLCOLQJHBFJ-UHFFFAOYSA-N
MW218.23 g/mol
LogP-1.58
Rot. Bonds1

About 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid

5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid (PubChem CID 161449908) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid.

Molecular Properties

Compound Name5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
PubChem CID161449908
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid
SMILESO=C1CSCC(C(=O)O)NC(=O)CN1
InChIInChI=1S/C7H10N2O4S/c10-5-1-8-6(11)3-14-2-4(9-5)7(12)13/h4H,1-3H2,(H,8,11)(H,9,10)(H,12,13)
InChIKeyAAEPLCOLQJHBFJ-UHFFFAOYSA-N
XLogP-1.58
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid?
The IUPAC name of 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid (CID 161449908) is 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid.
What is the SMILES notation for 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid?
The canonical SMILES for 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid is O=C1CSCC(C(=O)O)NC(=O)CN1.
What is the InChIKey of 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid?
The InChIKey is AAEPLCOLQJHBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c10-5-1-8-6(11)3-14-2-4(9-5)7(12)13/h4H,1-3H2,(H,8,11)(H,9,10)(H,12,13).
What are the key properties of 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid?
5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid has a molecular weight of 218.23 g/mol, XLogP of -1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dioxo-1,4,7-thiadiazonane-3-carboxylic acid is sourced from PubChem (CID 161449908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).