4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione

C9H8Cl3NO2S — CID 71314499

IUPAC4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione
SMILES[2H]C1=C([2H])C([2H])([2H])C2C(=O)N(SC(Cl)(Cl)Cl)C(=O)C2C1([2H])[2H]
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/i1D,2D,3D2,4D2
InChIKeyLDVVMCZRFWMZSG-TZCZJOIZSA-N
MW306.63 g/mol
LogP2.91
Rot. Bonds1

About 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione

4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione (PubChem CID 71314499) has the molecular formula C9H8Cl3NO2S and a molecular weight of 306.63 g/mol. Its IUPAC name is 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione
PubChem CID71314499
Molecular FormulaC9H8Cl3NO2S
Molecular Weight306.63 g/mol
Exact Mass304.97
IUPAC Name4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione
SMILES[2H]C1=C([2H])C([2H])([2H])C2C(=O)N(SC(Cl)(Cl)Cl)C(=O)C2C1([2H])[2H]
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/i1D,2D,3D2,4D2
InChIKeyLDVVMCZRFWMZSG-TZCZJOIZSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 52.91
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione?
The IUPAC name of 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione (CID 71314499) is 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione.
What is the SMILES notation for 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione?
The canonical SMILES for 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione is [2H]C1=C([2H])C([2H])([2H])C2C(=O)N(SC(Cl)(Cl)Cl)C(=O)C2C1([2H])[2H].
What is the InChIKey of 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione?
The InChIKey is LDVVMCZRFWMZSG-TZCZJOIZSA-N. The full InChI is InChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,5-6H,3-4H2/i1D,2D,3D2,4D2.
What are the key properties of 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione?
4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione has a molecular weight of 306.63 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,6,7,7-hexadeuterio-2-(trichloromethylsulfanyl)-3a,7a-dihydroisoindole-1,3-dione is sourced from PubChem (CID 71314499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).