3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one

C13H14N2O2S — CID 166813632

IUPAC3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one
SMILESO=C1NC(=S)CCC1N1Cc2ccccc2C1O
InChIInChI=1S/C13H14N2O2S/c16-12-10(5-6-11(18)14-12)15-7-8-3-1-2-4-9(8)13(15)17/h1-4,10,13,17H,5-7H2,(H,14,16,18)
InChIKeyMOBBYALKRBHQNU-UHFFFAOYSA-N
MW262.33 g/mol
LogP1.10
Rot. Bonds1

About 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one

3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one (PubChem CID 166813632) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one
PubChem CID166813632
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one
SMILESO=C1NC(=S)CCC1N1Cc2ccccc2C1O
InChIInChI=1S/C13H14N2O2S/c16-12-10(5-6-11(18)14-12)15-7-8-3-1-2-4-9(8)13(15)17/h1-4,10,13,17H,5-7H2,(H,14,16,18)
InChIKeyMOBBYALKRBHQNU-UHFFFAOYSA-N
XLogP1.10
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.10
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-hydroxy-2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3H-isoindol-1-one
CID 155468762
3-(5-bromo-1-hydroxy-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 152965133
2-(2-oxo-6-sulfanylidenepiperidin-3-yl)-3-sulfanylidene-4H-isoquinolin-1-one
CID 146606885
3-[1-hydroxy-5-(4-oxopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170564498
3-[1-(2-aminoethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175819789
3-[1-hydroxy-5-(1-propan-2-ylpiperidin-4-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 167239354
3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
3-[4-[(4-chlorophenyl)methoxy]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 163697364
3-[5-[3-(dimethoxymethyl)azetidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 174315913
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
N-[2-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-1,3-dihydroisoindol-5-yl]imidazo[1,2-a]pyridin-3-yl]cyclohexanecarboxamide
CID 177144047
3-[1-hydroxy-5-[[3-[2-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-2-oxoimidazolidin-1-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176989747

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one?
The IUPAC name of 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one (CID 166813632) is 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one.
What is the SMILES notation for 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one?
The canonical SMILES for 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one is O=C1NC(=S)CCC1N1Cc2ccccc2C1O.
What is the InChIKey of 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one?
The InChIKey is MOBBYALKRBHQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c16-12-10(5-6-11(18)14-12)15-7-8-3-1-2-4-9(8)13(15)17/h1-4,10,13,17H,5-7H2,(H,14,16,18).
What are the key properties of 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one?
3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one has a molecular weight of 262.33 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-1,3-dihydroisoindol-2-yl)-6-sulfanylidenepiperidin-2-one is sourced from PubChem (CID 166813632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).