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

C10H9Cl4NO2S — CID 54409837

IUPAC2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2
InChIInChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,9,16-17H,3-4H2
InChIKeyVTIICEULKUFPJJ-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.99
Rot. Bonds3

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

2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54409837) has the molecular formula C10H9Cl4NO2S and a molecular weight of 349.07 g/mol. Its IUPAC name is 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54409837
Molecular FormulaC10H9Cl4NO2S
Molecular Weight349.07 g/mol
Exact Mass346.91
IUPAC Name2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol
SMILESOc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2
InChIInChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,9,16-17H,3-4H2
InChIKeyVTIICEULKUFPJJ-UHFFFAOYSA-N
XLogP3.99
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.99
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-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol (CID 54409837) is 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol is Oc1c2c(c(O)n1SC(Cl)(Cl)C(Cl)Cl)CC=CC2.
What is the InChIKey of 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is VTIICEULKUFPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2S/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17/h1-2,9,16-17H,3-4H2.
What are the key properties of 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol?
2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 349.07 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2-tetrachloroethylsulfanyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54409837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).