2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione

C17H13NO2S2 — CID 168516264

IUPAC2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(C2SCCS2)c1
InChIInChI=1S/C17H13NO2S2/c19-15-13-6-1-2-7-14(13)16(20)18(15)12-5-3-4-11(10-12)17-21-8-9-22-17/h1-7,10,17H,8-9H2
InChIKeyUTKLYLPYCKKADU-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.97
Rot. Bonds2

About 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione

2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 168516264) has the molecular formula C17H13NO2S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID168516264
Molecular FormulaC17H13NO2S2
Molecular Weight327.43 g/mol
Exact Mass327.04
IUPAC Name2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(C2SCCS2)c1
InChIInChI=1S/C17H13NO2S2/c19-15-13-6-1-2-7-14(13)16(20)18(15)12-5-3-4-11(10-12)17-21-8-9-22-17/h1-7,10,17H,8-9H2
InChIKeyUTKLYLPYCKKADU-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038
2-[3-[[3-(1,3-dioxoisoindol-2-yl)phenyl]disulfanyl]phenyl]isoindole-1,3-dione
CID 91745874
2-(3-phenoxyphenyl)isoindole-1,3-dione
CID 3091542
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
[3-(1,3-dioxoisoindol-2-yl)phenyl] cyclopropanecarboxylate
CID 19205362
2-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]isoindole-1,3-dione
CID 168516358
2-[3-(4-fluorophenyl)phenyl]isoindole-1,3-dione
CID 168517354
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
2-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)isoindole-1,3-dione
CID 168519479
2-[3-bromo-5-(1,3-dioxolan-2-yl)phenyl]isoindole-1,3-dione
CID 168517947
2-(1,3-dithiolan-2-ylmethyl)isoindole-1,3-dione
CID 135060706

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione (CID 168516264) is 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(C2SCCS2)c1.
What is the InChIKey of 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is UTKLYLPYCKKADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2S2/c19-15-13-6-1-2-7-14(13)16(20)18(15)12-5-3-4-11(10-12)17-21-8-9-22-17/h1-7,10,17H,8-9H2.
What are the key properties of 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione?
2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 327.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-dithiolan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).