5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione

C12H10N2O3S — CID 168709884

IUPAC5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(N3CC(S)CC3=O)ccc21
InChIInChI=1S/C12H10N2O3S/c15-10-4-7(18)5-14(10)6-1-2-8-9(3-6)12(17)13-11(8)16/h1-3,7,18H,4-5H2,(H,13,16,17)
InChIKeyVUEMRSBZMXSAKA-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.61
Rot. Bonds1

About 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione

5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione (PubChem CID 168709884) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione
PubChem CID168709884
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(N3CC(S)CC3=O)ccc21
InChIInChI=1S/C12H10N2O3S/c15-10-4-7(18)5-14(10)6-1-2-8-9(3-6)12(17)13-11(8)16/h1-3,7,18H,4-5H2,(H,13,16,17)
InChIKeyVUEMRSBZMXSAKA-UHFFFAOYSA-N
XLogP0.61
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709894
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-dibenzofuran-2-yl-4-sulfanylpyrrolidin-2-one
CID 168709956
1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168709157
1-(3-methyl-4-morpholin-4-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708808

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione (CID 168709884) is 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione is O=C1NC(=O)c2cc(N3CC(S)CC3=O)ccc21.
What is the InChIKey of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione?
The InChIKey is VUEMRSBZMXSAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c15-10-4-7(18)5-14(10)6-1-2-8-9(3-6)12(17)13-11(8)16/h1-3,7,18H,4-5H2,(H,13,16,17).
What are the key properties of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione?
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione has a molecular weight of 262.29 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 168709884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).