2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C13H13NO4S — CID 541641

IUPAC2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cccc(N2C(=O)CC(SCC(=O)O)C2=O)c1
InChIInChI=1S/C13H13NO4S/c1-8-3-2-4-9(5-8)14-11(15)6-10(13(14)18)19-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyFZAKPWNPYSKUAE-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.44
Rot. Bonds4

About 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 541641) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID541641
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1cccc(N2C(=O)CC(SCC(=O)O)C2=O)c1
InChIInChI=1S/C13H13NO4S/c1-8-3-2-4-9(5-8)14-11(15)6-10(13(14)18)19-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17)
InChIKeyFZAKPWNPYSKUAE-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 541641) is 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is Cc1cccc(N2C(=O)CC(SCC(=O)O)C2=O)c1.
What is the InChIKey of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The InChIKey is FZAKPWNPYSKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-8-3-2-4-9(5-8)14-11(15)6-10(13(14)18)19-7-12(16)17/h2-5,10H,6-7H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 541641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).