5-benzylsulfanylisoindole-1,3-dione

C15H11NO2S — CID 71456691

IUPAC5-benzylsulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SCc3ccccc3)ccc21
InChIInChI=1S/C15H11NO2S/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyHMSFMDLHJBHOPR-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.86
Rot. Bonds3

About 5-benzylsulfanylisoindole-1,3-dione

5-benzylsulfanylisoindole-1,3-dione (PubChem CID 71456691) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is 5-benzylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name5-benzylsulfanylisoindole-1,3-dione
PubChem CID71456691
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name5-benzylsulfanylisoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(SCc3ccccc3)ccc21
InChIInChI=1S/C15H11NO2S/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18)
InChIKeyHMSFMDLHJBHOPR-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.86
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-benzylsulfanylisoindole-1,3-dione?
The IUPAC name of 5-benzylsulfanylisoindole-1,3-dione (CID 71456691) is 5-benzylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 5-benzylsulfanylisoindole-1,3-dione?
The canonical SMILES for 5-benzylsulfanylisoindole-1,3-dione is O=C1NC(=O)c2cc(SCc3ccccc3)ccc21.
What is the InChIKey of 5-benzylsulfanylisoindole-1,3-dione?
The InChIKey is HMSFMDLHJBHOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-14-12-7-6-11(8-13(12)15(18)16-14)19-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,18).
What are the key properties of 5-benzylsulfanylisoindole-1,3-dione?
5-benzylsulfanylisoindole-1,3-dione has a molecular weight of 269.32 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 71456691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).