2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione

C16H14N2O2S — CID 662683

IUPAC2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione
SMILESNc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H14N2O2S/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10,17H2
InChIKeySYHPYRURUTWAPB-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.66
Rot. Bonds4

About 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione

2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione (PubChem CID 662683) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione
PubChem CID662683
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione
SMILESNc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H14N2O2S/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10,17H2
InChIKeySYHPYRURUTWAPB-UHFFFAOYSA-N
XLogP2.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione (CID 662683) is 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione is Nc1ccc(SCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione?
The InChIKey is SYHPYRURUTWAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c17-11-5-7-12(8-6-11)21-10-9-18-15(19)13-3-1-2-4-14(13)16(18)20/h1-8H,9-10,17H2.
What are the key properties of 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione?
2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione has a molecular weight of 298.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 662683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).