4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C9H8Cl3NO2S — CID 69051522

IUPAC4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(SC(Cl)(Cl)Cl)C=CCC12
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-5-3-1-2-4-6(5)8(15)13-7(4)14/h1,3-6H,2H2,(H,13,14,15)
InChIKeyTYZBPVINAYEOJZ-UHFFFAOYSA-N
MW300.59 g/mol
LogP2.26
Rot. Bonds1

About 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 69051522) has the molecular formula C9H8Cl3NO2S and a molecular weight of 300.59 g/mol. Its IUPAC name is 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID69051522
Molecular FormulaC9H8Cl3NO2S
Molecular Weight300.59 g/mol
Exact Mass298.93
IUPAC Name4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1NC(=O)C2C(SC(Cl)(Cl)Cl)C=CCC12
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-5-3-1-2-4-6(5)8(15)13-7(4)14/h1,3-6H,2H2,(H,13,14,15)
InChIKeyTYZBPVINAYEOJZ-UHFFFAOYSA-N
XLogP2.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 69051522) is 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1NC(=O)C2C(SC(Cl)(Cl)Cl)C=CCC12.
What is the InChIKey of 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is TYZBPVINAYEOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-5-3-1-2-4-6(5)8(15)13-7(4)14/h1,3-6H,2H2,(H,13,14,15).
What are the key properties of 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 300.59 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trichloromethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 69051522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).