5-(3-methylbutylsulfanyl)isoindole-1,3-dione

C13H15NO2S — CID 71462073

IUPAC5-(3-methylbutylsulfanyl)isoindole-1,3-dione
SMILESCC(C)CCSc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H15NO2S/c1-8(2)5-6-17-9-3-4-10-11(7-9)13(16)14-12(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyNIQXPLGZTIPJKG-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.71
Rot. Bonds4

About 5-(3-methylbutylsulfanyl)isoindole-1,3-dione

5-(3-methylbutylsulfanyl)isoindole-1,3-dione (PubChem CID 71462073) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is 5-(3-methylbutylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-methylbutylsulfanyl)isoindole-1,3-dione
PubChem CID71462073
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name5-(3-methylbutylsulfanyl)isoindole-1,3-dione
SMILESCC(C)CCSc1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C13H15NO2S/c1-8(2)5-6-17-9-3-4-10-11(7-9)13(16)14-12(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,16)
InChIKeyNIQXPLGZTIPJKG-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 5-(3-methylbutylsulfanyl)isoindole-1,3-dione (CID 71462073) is 5-(3-methylbutylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-methylbutylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-methylbutylsulfanyl)isoindole-1,3-dione is CC(C)CCSc1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of 5-(3-methylbutylsulfanyl)isoindole-1,3-dione?
The InChIKey is NIQXPLGZTIPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-8(2)5-6-17-9-3-4-10-11(7-9)13(16)14-12(10)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15,16).
What are the key properties of 5-(3-methylbutylsulfanyl)isoindole-1,3-dione?
5-(3-methylbutylsulfanyl)isoindole-1,3-dione has a molecular weight of 249.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 71462073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).