2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol

C9H8Cl3NO2S — CID 54508359

IUPAC2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,14-15H,3-4H2
InChIKeyYHILKALTPHRGSY-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.38
Rot. Bonds1

About 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol

2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54508359) has the molecular formula C9H8Cl3NO2S and a molecular weight of 300.59 g/mol. Its IUPAC name is 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54508359
Molecular FormulaC9H8Cl3NO2S
Molecular Weight300.59 g/mol
Exact Mass298.93
IUPAC Name2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2
InChIInChI=1S/C9H8Cl3NO2S/c10-9(11,12)16-13-7(14)5-3-1-2-4-6(5)8(13)15/h1-2,14-15H,3-4H2
InChIKeyYHILKALTPHRGSY-UHFFFAOYSA-N
XLogP3.38
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol (CID 54508359) is 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2.
What is the InChIKey of 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is YHILKALTPHRGSY-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/h1-2,14-15H,3-4H2.
What are the key properties of 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 300.59 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethylsulfanyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54508359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).