2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione

C18H16N2O2S — CID 118136754

IUPAC2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ccc2c(c1)CNC2
InChIInChI=1S/C18H16N2O2S/c21-17-15-3-1-2-4-16(15)18(22)20(17)7-8-23-14-6-5-12-10-19-11-13(12)9-14/h1-6,9,19H,7-8,10-11H2
InChIKeyLZKHMEVCILYZCT-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.68
Rot. Bonds4

About 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione

2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione (PubChem CID 118136754) has the molecular formula C18H16N2O2S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
PubChem CID118136754
Molecular FormulaC18H16N2O2S
Molecular Weight324.40 g/mol
Exact Mass324.09
IUPAC Name2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCSc1ccc2c(c1)CNC2
InChIInChI=1S/C18H16N2O2S/c21-17-15-3-1-2-4-16(15)18(22)20(17)7-8-23-14-6-5-12-10-19-11-13(12)9-14/h1-6,9,19H,7-8,10-11H2
InChIKeyLZKHMEVCILYZCT-UHFFFAOYSA-N
XLogP2.68
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione (CID 118136754) is 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCSc1ccc2c(c1)CNC2.
What is the InChIKey of 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
The InChIKey is LZKHMEVCILYZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c21-17-15-3-1-2-4-16(15)18(22)20(17)7-8-23-14-6-5-12-10-19-11-13(12)9-14/h1-6,9,19H,7-8,10-11H2.
What are the key properties of 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione?
2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione has a molecular weight of 324.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1H-isoindol-5-ylsulfanyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 118136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).