2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C9H8Cl3NO2S — CID 15277981

IUPAC2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1,3,5-6H,2,4H2
InChIKeyUPTVJAJPBGIRLZ-UHFFFAOYSA-N
MW300.59 g/mol
LogP2.91
Rot. Bonds1

About 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 15277981) has the molecular formula C9H8Cl3NO2S and a molecular weight of 300.59 g/mol. Its IUPAC name is 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID15277981
Molecular FormulaC9H8Cl3NO2S
Molecular Weight300.59 g/mol
Exact Mass298.93
IUPAC Name2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)Cl
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1,3,5-6H,2,4H2
InChIKeyUPTVJAJPBGIRLZ-UHFFFAOYSA-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 ≤ 500300.59
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 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 15277981) is 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1SC(Cl)(Cl)Cl.
What is the InChIKey of 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UPTVJAJPBGIRLZ-UHFFFAOYSA-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/h1,3,5-6H,2,4H2.
What are the key properties of 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 300.59 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 2-(trichloromethylsulfanyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 15277981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).