2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione

C21H15NO2S — CID 168518003

IUPAC2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
SMILESCc1ccc(Sc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyPPYYFNJSEVOCNL-UHFFFAOYSA-N
MW345.42 g/mol
LogP4.95
Rot. Bonds3

About 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione

2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione (PubChem CID 168518003) has the molecular formula C21H15NO2S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
PubChem CID168518003
Molecular FormulaC21H15NO2S
Molecular Weight345.42 g/mol
Exact Mass345.08
IUPAC Name2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
SMILESCc1ccc(Sc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C21H15NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3
InChIKeyPPYYFNJSEVOCNL-UHFFFAOYSA-N
XLogP4.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfanylphenyl]phenyl]sulfanyl-2-phenylisoindole-1,3-dione
CID 21434743
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3396516
5,6-dichloro-2-(4-methylphenyl)isoindole-1,3-dione
CID 818224
2-[4-(3,4-dimethylphenyl)phenyl]isoindole-1,3-dione
CID 168518344
(3Z)-2-(4-methylphenyl)-3-(trimethylsilylmethylidene)isoindol-1-one
CID 177436247
2-[4-(4-methylpyrazol-1-yl)phenyl]isoindole-1,3-dione
CID 168518111
2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4283372
1-(4-methylphenyl)-3-(4-nitrophenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110542555
(1-oxo-1-phenylpentan-2-yl) 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 5058968

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione (CID 168518003) is 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione is Cc1ccc(Sc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione?
The InChIKey is PPYYFNJSEVOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2S/c1-14-6-10-16(11-7-14)25-17-12-8-15(9-13-17)22-20(23)18-4-2-3-5-19(18)21(22)24/h2-13H,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione?
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione has a molecular weight of 345.42 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).