2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione

C26H23NO2S — CID 91307303

IUPAC2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione
SMILESCc1cccc(C)c1C=Cc1cccc(SCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H23NO2S/c1-18-7-5-8-19(2)22(18)14-13-20-9-6-10-21(17-20)30-16-15-27-25(28)23-11-3-4-12-24(23)26(27)29/h3-14,17H,15-16H2,1-2H3
InChIKeyKDOHFFYYRXWQEP-UHFFFAOYSA-N
MW413.54 g/mol
LogP5.86
Rot. Bonds6

About 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione

2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione (PubChem CID 91307303) has the molecular formula C26H23NO2S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione
PubChem CID91307303
Molecular FormulaC26H23NO2S
Molecular Weight413.54 g/mol
Exact Mass413.14
IUPAC Name2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione
SMILESCc1cccc(C)c1C=Cc1cccc(SCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C26H23NO2S/c1-18-7-5-8-19(2)22(18)14-13-20-9-6-10-21(17-20)30-16-15-27-25(28)23-11-3-4-12-24(23)26(27)29/h3-14,17H,15-16H2,1-2H3
InChIKeyKDOHFFYYRXWQEP-UHFFFAOYSA-N
XLogP5.86
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione (CID 91307303) is 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione is Cc1cccc(C)c1C=Cc1cccc(SCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione?
The InChIKey is KDOHFFYYRXWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2S/c1-18-7-5-8-19(2)22(18)14-13-20-9-6-10-21(17-20)30-16-15-27-25(28)23-11-3-4-12-24(23)26(27)29/h3-14,17H,15-16H2,1-2H3.
What are the key properties of 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione?
2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione has a molecular weight of 413.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(2,6-dimethylphenyl)ethenyl]phenyl]sulfanylethyl]isoindole-1,3-dione is sourced from PubChem (CID 91307303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).