3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one

C13H12N2O3S — CID 155468762

IUPAC3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2C1O
InChIInChI=1S/C13H12N2O3S/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9,12,17H,5-6H2,(H,14,16,19)
InChIKeyIXWLWYSMMTXSCC-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.74
Rot. Bonds1

About 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one

3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 155468762) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
PubChem CID155468762
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
SMILESO=C1NC(=S)CCC1N1C(=O)c2ccccc2C1O
InChIInChI=1S/C13H12N2O3S/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9,12,17H,5-6H2,(H,14,16,19)
InChIKeyIXWLWYSMMTXSCC-UHFFFAOYSA-N
XLogP0.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.74
H-Bond Donors ≤ 52
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 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one (CID 155468762) is 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one is O=C1NC(=S)CCC1N1C(=O)c2ccccc2C1O.
What is the InChIKey of 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is IXWLWYSMMTXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-11-9(5-6-10(19)14-11)15-12(17)7-3-1-2-4-8(7)13(15)18/h1-4,9,12,17H,5-6H2,(H,14,16,19).
What are the key properties of 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one?
3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 276.32 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 155468762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).