2-(trichloromethylsulfanyl)isoindole-1,3-dione

C9H4Cl3NO2S — CID 8607

IUPAC2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
InChIKeyHKIOYBQGHSTUDB-UHFFFAOYSA-N
MW296.56 g/mol
LogP3.26
Rot. Bonds1

About 2-(trichloromethylsulfanyl)isoindole-1,3-dione

2-(trichloromethylsulfanyl)isoindole-1,3-dione (PubChem CID 8607) has the molecular formula C9H4Cl3NO2S and a molecular weight of 296.56 g/mol. Its IUPAC name is 2-(trichloromethylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(trichloromethylsulfanyl)isoindole-1,3-dione
PubChem CID8607
Molecular FormulaC9H4Cl3NO2S
Molecular Weight296.56 g/mol
Exact Mass294.90
IUPAC Name2-(trichloromethylsulfanyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H
InChIKeyHKIOYBQGHSTUDB-UHFFFAOYSA-N
XLogP3.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(trichloromethylsulfanyl)isoindole-1,3-dione (CID 8607) is 2-(trichloromethylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(trichloromethylsulfanyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethylsulfanyl)isoindole-1,3-dione?
The InChIKey is HKIOYBQGHSTUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-4H.
What are the key properties of 2-(trichloromethylsulfanyl)isoindole-1,3-dione?
2-(trichloromethylsulfanyl)isoindole-1,3-dione has a molecular weight of 296.56 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 8607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).