3-amino-1,1-dioxothiolane-3-carboxylic acid

C5H9NO4S — CID 63166517

IUPAC3-amino-1,1-dioxothiolane-3-carboxylic acid
SMILESNC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3,6H2,(H,7,8)
InChIKeyXEUBUJIFAOGRJM-UHFFFAOYSA-N
MW179.20 g/mol
LogP-1.41
Rot. Bonds1

About 3-amino-1,1-dioxothiolane-3-carboxylic acid

3-amino-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 63166517) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-amino-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1,1-dioxothiolane-3-carboxylic acid
PubChem CID63166517
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name3-amino-1,1-dioxothiolane-3-carboxylic acid
SMILESNC1(C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3,6H2,(H,7,8)
InChIKeyXEUBUJIFAOGRJM-UHFFFAOYSA-N
XLogP-1.41
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-amino-1,1-dioxothiolane-3-carboxylic acid (CID 63166517) is 3-amino-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-amino-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-amino-1,1-dioxothiolane-3-carboxylic acid is NC1(C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is XEUBUJIFAOGRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c6-5(4(7)8)1-2-11(9,10)3-5/h1-3,6H2,(H,7,8).
What are the key properties of 3-amino-1,1-dioxothiolane-3-carboxylic acid?
3-amino-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 63166517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).