2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione

C14H12N2O4S — CID 174332878

IUPAC2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(S)cc3C2=O)C1=O
InChIInChI=1S/C14H12N2O4S/c1-15-11(17)5-4-10(14(15)20)16-12(18)8-3-2-7(21)6-9(8)13(16)19/h2-3,6,10,21H,4-5H2,1H3
InChIKeyRYAAYZJIPDVGAJ-UHFFFAOYSA-N
MW304.33 g/mol
LogP0.72
Rot. Bonds1

About 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione

2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione (PubChem CID 174332878) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione
PubChem CID174332878
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(S)cc3C2=O)C1=O
InChIInChI=1S/C14H12N2O4S/c1-15-11(17)5-4-10(14(15)20)16-12(18)8-3-2-7(21)6-9(8)13(16)19/h2-3,6,10,21H,4-5H2,1H3
InChIKeyRYAAYZJIPDVGAJ-UHFFFAOYSA-N
XLogP0.72
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione?
The IUPAC name of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione (CID 174332878) is 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione is CN1C(=O)CCC(N2C(=O)c3ccc(S)cc3C2=O)C1=O.
What is the InChIKey of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione?
The InChIKey is RYAAYZJIPDVGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-15-11(17)5-4-10(14(15)20)16-12(18)8-3-2-7(21)6-9(8)13(16)19/h2-3,6,10,21H,4-5H2,1H3.
What are the key properties of 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione?
2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione has a molecular weight of 304.33 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione is sourced from PubChem (CID 174332878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).