2-(2-ethylsulfanylphenyl)isoindole-1,3-dione

C16H13NO2S — CID 168517377

IUPAC2-(2-ethylsulfanylphenyl)isoindole-1,3-dione
SMILESCCSc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO2S/c1-2-20-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(17)19/h3-10H,2H2,1H3
InChIKeyGPBKZURYBUBKPE-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.60
Rot. Bonds3

About 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione

2-(2-ethylsulfanylphenyl)isoindole-1,3-dione (PubChem CID 168517377) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-ethylsulfanylphenyl)isoindole-1,3-dione
PubChem CID168517377
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-(2-ethylsulfanylphenyl)isoindole-1,3-dione
SMILESCCSc1ccccc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H13NO2S/c1-2-20-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(17)19/h3-10H,2H2,1H3
InChIKeyGPBKZURYBUBKPE-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.60
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-[2-(trifluoromethoxysulfanyl)phenyl]isoindole-1,3-dione
CID 1218179
2-(2,3-diethylphenyl)isoindole-1,3-dione
CID 67993045
2-[5-(1,3-dioxoisoindol-2-yl)naphthalen-1-yl]isoindole-1,3-dione
CID 1109044
4-amino-2-(2-methylsulfanylphenyl)isoindole-1,3-dione
CID 86189271
2-(2-hexylphenyl)isoindole-1,3-dione
CID 10638446
2-[2-(2,2-difluoroethoxy)phenyl]isoindole-1,3-dione
CID 168516856
2-[2-(difluoromethyl)phenyl]isoindole-1,3-dione
CID 168518946
2-(2-aminophenyl)isoindole-1,3-dione;hydrate
CID 45045681
1-bromo-4-(2-ethylsulfanylphenyl)benzene
CID 67283557
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
1-(2-methylsulfanylphenyl)pyrrole-2,5-dione
CID 708768

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione (CID 168517377) is 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione is CCSc1ccccc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione?
The InChIKey is GPBKZURYBUBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c1-2-20-14-10-6-5-9-13(14)17-15(18)11-7-3-4-8-12(11)16(17)19/h3-10H,2H2,1H3.
What are the key properties of 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione?
2-(2-ethylsulfanylphenyl)isoindole-1,3-dione has a molecular weight of 283.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168517377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).