3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid

C8H11NO5S — CID 106108312

IUPAC3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)CSCC1=O)C(=O)O
InChIInChI=1S/C8H11NO5S/c1-14-5(8(12)13)2-9-6(10)3-15-4-7(9)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNGSXGPJQJPOABH-UHFFFAOYSA-N
MW233.24 g/mol
LogP-0.81
Rot. Bonds4

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

3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid (PubChem CID 106108312) 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-methoxypropanoic acid.

Molecular Properties

Compound Name3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid
PubChem CID106108312
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)CSCC1=O)C(=O)O
InChIInChI=1S/C8H11NO5S/c1-14-5(8(12)13)2-9-6(10)3-15-4-7(9)11/h5H,2-4H2,1H3,(H,12,13)
InChIKeyNGSXGPJQJPOABH-UHFFFAOYSA-N
XLogP-0.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
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-methoxypropanoic acid?
The IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid (CID 106108312) is 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid?
The canonical SMILES for 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid is COC(CN1C(=O)CSCC1=O)C(=O)O.
What is the InChIKey of 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid?
The InChIKey is NGSXGPJQJPOABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-14-5(8(12)13)2-9-6(10)3-15-4-7(9)11/h5H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid?
3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid has a molecular weight of 233.24 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxothiomorpholin-4-yl)-2-methoxypropanoic acid is sourced from PubChem (CID 106108312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).