2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid

C8H11NO5S — CID 23647352

IUPAC2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(SCCO)C1=O
InChIInChI=1S/C8H11NO5S/c10-1-2-15-5-3-6(11)9(8(5)14)4-7(12)13/h5,10H,1-4H2,(H,12,13)
InChIKeyMDGKXINAZILHDD-UHFFFAOYSA-N
MW233.24 g/mol
LogP-1.08
Rot. Bonds5

About 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 23647352) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID23647352
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(SCCO)C1=O
InChIInChI=1S/C8H11NO5S/c10-1-2-15-5-3-6(11)9(8(5)14)4-7(12)13/h5,10H,1-4H2,(H,12,13)
InChIKeyMDGKXINAZILHDD-UHFFFAOYSA-N
XLogP-1.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 23647352) is 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)CC(SCCO)C1=O.
What is the InChIKey of 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is MDGKXINAZILHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c10-1-2-15-5-3-6(11)9(8(5)14)4-7(12)13/h5,10H,1-4H2,(H,12,13).
What are the key properties of 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 233.24 g/mol, XLogP of -1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 23647352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).