2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid

C10H13NO6S — CID 11033085

IUPAC2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCCOC(=O)CSC1CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H13NO6S/c1-2-17-9(15)5-18-6-3-7(12)11(10(6)16)4-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXPHRUBJUCXLPBN-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.51
Rot. Bonds6

About 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 11033085) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID11033085
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCCOC(=O)CSC1CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H13NO6S/c1-2-17-9(15)5-18-6-3-7(12)11(10(6)16)4-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXPHRUBJUCXLPBN-UHFFFAOYSA-N
XLogP-0.51
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 11033085) is 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid is CCOC(=O)CSC1CC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is XPHRUBJUCXLPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-2-17-9(15)5-18-6-3-7(12)11(10(6)16)4-8(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 275.28 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 11033085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).