1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole

C9H12Cl3NS — CID 70425183

IUPAC1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole
SMILESClC(Cl)(Cl)SC1NCC2CCCC=C21
InChIInChI=1S/C9H12Cl3NS/c10-9(11,12)14-8-7-4-2-1-3-6(7)5-13-8/h4,6,8,13H,1-3,5H2
InChIKeyPZIMJNBDEPVEST-UHFFFAOYSA-N
MW272.63 g/mol
LogP3.70
Rot. Bonds1

About 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole

1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole (PubChem CID 70425183) has the molecular formula C9H12Cl3NS and a molecular weight of 272.63 g/mol. Its IUPAC name is 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole.

Molecular Properties

Compound Name1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole
PubChem CID70425183
Molecular FormulaC9H12Cl3NS
Molecular Weight272.63 g/mol
Exact Mass270.98
IUPAC Name1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole
SMILESClC(Cl)(Cl)SC1NCC2CCCC=C21
InChIInChI=1S/C9H12Cl3NS/c10-9(11,12)14-8-7-4-2-1-3-6(7)5-13-8/h4,6,8,13H,1-3,5H2
InChIKeyPZIMJNBDEPVEST-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.63
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole?
The IUPAC name of 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole (CID 70425183) is 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole.
What is the SMILES notation for 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole?
The canonical SMILES for 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole is ClC(Cl)(Cl)SC1NCC2CCCC=C21.
What is the InChIKey of 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole?
The InChIKey is PZIMJNBDEPVEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3NS/c10-9(11,12)14-8-7-4-2-1-3-6(7)5-13-8/h4,6,8,13H,1-3,5H2.
What are the key properties of 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole?
1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole has a molecular weight of 272.63 g/mol, XLogP of 3.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole is sourced from PubChem (CID 70425183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).