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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Related Compounds

3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one
CID 166813632
2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one
CID 146606885
3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)oxane-2,6-dione
CID 153133719
2-[2,6-bis(sulfanylidene)piperidin-3-yl]isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)isoindole-1,3-dione;2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylideneisoindol-1-one
CID 158462957
(3R)-2-cyclohexyl-3-hydroxy-3H-isoindol-1-one
CID 41068708
(3S)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 124770676
(3R)-2-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-hydroxy-3H-isoindol-1-one
CID 7315793
3-hydroxy-2-[(3S,4R)-4-methylpyrrolidin-3-yl]-3H-isoindol-1-one
CID 90324221
3-(1-hydroxy-3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167190475
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 145021910
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

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).