4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

C9H8Cl3NO3S — CID 138756700

IUPAC4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO3S/c10-9(11,12)17-13-7(14)3-1-5-6(16-5)2-4(3)8(13)15/h3-6H,1-2H2
InChIKeyMAJVQZPYGRHOIX-UHFFFAOYSA-N
MW316.59 g/mol
LogP2.12
Rot. Bonds1

About 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione

4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (PubChem CID 138756700) has the molecular formula C9H8Cl3NO3S and a molecular weight of 316.59 g/mol. Its IUPAC name is 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.

Molecular Properties

Compound Name4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
PubChem CID138756700
Molecular FormulaC9H8Cl3NO3S
Molecular Weight316.59 g/mol
Exact Mass314.93
IUPAC Name4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
SMILESO=C1C2CC3OC3CC2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO3S/c10-9(11,12)17-13-7(14)3-1-5-6(16-5)2-4(3)8(13)15/h3-6H,1-2H2
InChIKeyMAJVQZPYGRHOIX-UHFFFAOYSA-N
XLogP2.12
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.59
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The IUPAC name of 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione (CID 138756700) is 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione.
What is the SMILES notation for 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The canonical SMILES for 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is O=C1C2CC3OC3CC2C(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
The InChIKey is MAJVQZPYGRHOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO3S/c10-9(11,12)17-13-7(14)3-1-5-6(16-5)2-4(3)8(13)15/h3-6H,1-2H2.
What are the key properties of 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione?
4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione has a molecular weight of 316.59 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trichloromethylsulfanyl)-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione is sourced from PubChem (CID 138756700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).