3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

C13H15NO4S — CID 163419184

IUPAC3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(C2C=CC=CC2)C1=O
InChIInChI=1S/C13H15NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-4,9-10H,5-8H2,(H,16,17)
InChIKeyAGZDDPDUBZHXJD-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.21
Rot. Bonds5

About 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (PubChem CID 163419184) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
PubChem CID163419184
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid
SMILESO=C(O)CCSC1CC(=O)N(C2C=CC=CC2)C1=O
InChIInChI=1S/C13H15NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-4,9-10H,5-8H2,(H,16,17)
InChIKeyAGZDDPDUBZHXJD-UHFFFAOYSA-N
XLogP1.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.21
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 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid (CID 163419184) is 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is O=C(O)CCSC1CC(=O)N(C2C=CC=CC2)C1=O.
What is the InChIKey of 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
The InChIKey is AGZDDPDUBZHXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c15-11-8-10(19-7-6-12(16)17)13(18)14(11)9-4-2-1-3-5-9/h1-4,9-10H,5-8H2,(H,16,17).
What are the key properties of 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid?
3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid has a molecular weight of 281.33 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexa-2,4-dien-1-yl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid is sourced from PubChem (CID 163419184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).