3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid

C8H11NO5S — CID 104570477

IUPAC3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)CSCC1=O)C(=O)O
InChIInChI=1S/C8H11NO5S/c1-8(14,7(12)13)4-9-5(10)2-15-3-6(9)11/h14H,2-4H2,1H3,(H,12,13)
InChIKeyXOZKKSVPZOHSPI-UHFFFAOYSA-N
MW233.24 g/mol
LogP-1.08
Rot. Bonds3

About 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid

3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 104570477) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID104570477
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)CSCC1=O)C(=O)O
InChIInChI=1S/C8H11NO5S/c1-8(14,7(12)13)4-9-5(10)2-15-3-6(9)11/h14H,2-4H2,1H3,(H,12,13)
InChIKeyXOZKKSVPZOHSPI-UHFFFAOYSA-N
XLogP-1.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid (CID 104570477) is 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid is CC(O)(CN1C(=O)CSCC1=O)C(=O)O.
What is the InChIKey of 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is XOZKKSVPZOHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-8(14,7(12)13)4-9-5(10)2-15-3-6(9)11/h14H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid?
3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 233.24 g/mol, XLogP of -1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxothiomorpholin-4-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 104570477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).