2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid

C8H11NO3S2 — CID 59347146

IUPAC2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
SMILESCC(SC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C8H11NO3S2/c1-5(7(11)12)14-8(13)9-4-2-3-6(9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyLBSXONISDYDSLD-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.10
Rot. Bonds2

About 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid

2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid (PubChem CID 59347146) has the molecular formula C8H11NO3S2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
PubChem CID59347146
Molecular FormulaC8H11NO3S2
Molecular Weight233.31 g/mol
Exact Mass233.02
IUPAC Name2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid
SMILESCC(SC(=S)N1CCCC1=O)C(=O)O
InChIInChI=1S/C8H11NO3S2/c1-5(7(11)12)14-8(13)9-4-2-3-6(9)10/h5H,2-4H2,1H3,(H,11,12)
InChIKeyLBSXONISDYDSLD-UHFFFAOYSA-N
XLogP1.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid (CID 59347146) is 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid is CC(SC(=S)N1CCCC1=O)C(=O)O.
What is the InChIKey of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
The InChIKey is LBSXONISDYDSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S2/c1-5(7(11)12)14-8(13)9-4-2-3-6(9)10/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid?
2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid has a molecular weight of 233.31 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidine-1-carbothioyl)sulfanylpropanoic acid is sourced from PubChem (CID 59347146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).