2-benzylsulfanylisoindole-1,3-dione

C15H11NO2S — CID 4116575

IUPAC2-benzylsulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SCc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyXOAUPDRAKPXFQO-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.13
Rot. Bonds3

About 2-benzylsulfanylisoindole-1,3-dione

2-benzylsulfanylisoindole-1,3-dione (PubChem CID 4116575) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-benzylsulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzylsulfanylisoindole-1,3-dione
PubChem CID4116575
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name2-benzylsulfanylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SCc1ccccc1
InChIInChI=1S/C15H11NO2S/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyXOAUPDRAKPXFQO-UHFFFAOYSA-N
XLogP3.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzylsulfanylisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylisoindole-1,3-dione?
The IUPAC name of 2-benzylsulfanylisoindole-1,3-dione (CID 4116575) is 2-benzylsulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-benzylsulfanylisoindole-1,3-dione?
The canonical SMILES for 2-benzylsulfanylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylisoindole-1,3-dione?
The InChIKey is XOAUPDRAKPXFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c17-14-12-8-4-5-9-13(12)15(18)16(14)19-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 2-benzylsulfanylisoindole-1,3-dione?
2-benzylsulfanylisoindole-1,3-dione has a molecular weight of 269.32 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylisoindole-1,3-dione is sourced from PubChem (CID 4116575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).