2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C15H15NO2S — CID 3016143

IUPAC2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCSc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1
InChIInChI=1S/C15H15NO2S/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h6-9H,2-5H2,1H3
InChIKeyMUZPKIGRXHIOER-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.15
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 3016143) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID3016143
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCSc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1
InChIInChI=1S/C15H15NO2S/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h6-9H,2-5H2,1H3
InChIKeyMUZPKIGRXHIOER-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-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-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 3016143) is 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CSc1ccc(N2C(=O)C3=C(CCCC3)C2=O)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MUZPKIGRXHIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-19-11-8-6-10(7-9-11)16-14(17)12-4-2-3-5-13(12)15(16)18/h6-9H,2-5H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 273.36 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3016143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).