4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione

C16H8N2O4S — CID 21403125

IUPAC4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2c(Sc3cccc4c3C(=O)NC4=O)cccc21
InChIInChI=1S/C16H8N2O4S/c19-13-7-3-1-5-9(11(7)15(21)17-13)23-10-6-2-4-8-12(10)16(22)18-14(8)20/h1-6H,(H,17,19,21)(H,18,20,22)
InChIKeyYQFRZACQISZBTN-UHFFFAOYSA-N
MW324.32 g/mol
LogP1.61
Rot. Bonds2

About 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione

4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione (PubChem CID 21403125) has the molecular formula C16H8N2O4S and a molecular weight of 324.32 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
PubChem CID21403125
Molecular FormulaC16H8N2O4S
Molecular Weight324.32 g/mol
Exact Mass324.02
IUPAC Name4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2c(Sc3cccc4c3C(=O)NC4=O)cccc21
InChIInChI=1S/C16H8N2O4S/c19-13-7-3-1-5-9(11(7)15(21)17-13)23-10-6-2-4-8-12(10)16(22)18-14(8)20/h1-6H,(H,17,19,21)(H,18,20,22)
InChIKeyYQFRZACQISZBTN-UHFFFAOYSA-N
XLogP1.61
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione?
The IUPAC name of 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione (CID 21403125) is 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione.
What is the SMILES notation for 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione?
The canonical SMILES for 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione is O=C1NC(=O)c2c(Sc3cccc4c3C(=O)NC4=O)cccc21.
What is the InChIKey of 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione?
The InChIKey is YQFRZACQISZBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N2O4S/c19-13-7-3-1-5-9(11(7)15(21)17-13)23-10-6-2-4-8-12(10)16(22)18-14(8)20/h1-6H,(H,17,19,21)(H,18,20,22).
What are the key properties of 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione?
4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione has a molecular weight of 324.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-4-yl)sulfanylisoindole-1,3-dione is sourced from PubChem (CID 21403125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).