2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione

C16H12N2O3S — CID 12965865

IUPAC2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione
SMILESC=CS(=O)(=NN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S/c1-2-22(21,12-8-4-3-5-9-12)17-18-15(19)13-10-6-7-11-14(13)16(18)20/h2-11H,1H2
InChIKeyYXRQMIAWJJZORP-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.87
Rot. Bonds3

About 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione

2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione (PubChem CID 12965865) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione
PubChem CID12965865
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione
SMILESC=CS(=O)(=NN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H12N2O3S/c1-2-22(21,12-8-4-3-5-9-12)17-18-15(19)13-10-6-7-11-14(13)16(18)20/h2-11H,1H2
InChIKeyYXRQMIAWJJZORP-UHFFFAOYSA-N
XLogP2.87
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione with MolForge

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Related Compounds

2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
5-Phenylsulfanylisoindole-1,3-dione
CID 12615313
5-Benzylsulfanylisoindole-1,3-dione
CID 71456691
5-(2-Phenylethylsulfanyl)isoindole-1,3-dione
CID 71456692
2-(3-(phenylthio)propyl)-1H-isoindole-1,3(2H)-dione
CID 265185
2-[2-(phenylthio)ethyl]-1H-isoindole-1,3(2H)-dione
CID 934453
5-Cyclohexylsulfanyl-isoindole-1,3-dione
CID 66712998
2-(Benzenesulfonyl)isoindole-1,3-dione
CID 229606
Benzenesulfonic acid 1,3-dioxo-1,3-dihydro-isoindol-2-yl ester
CID 278068
2-((4-Methylphenyl)sulfonyl)-1H-isoindole-1,3(2H)-dione
CID 214133
2-(benzylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 4116575
N-(1,3-dioxoisoindol-2-yl)-4-sulfamoylbenzamide
CID 165430409

Frequently Asked Questions

What is the IUPAC name of 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione?
The IUPAC name of 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione (CID 12965865) is 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione.
What is the SMILES notation for 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione?
The canonical SMILES for 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione is C=CS(=O)(=NN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione?
The InChIKey is YXRQMIAWJJZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-2-22(21,12-8-4-3-5-9-12)17-18-15(19)13-10-6-7-11-14(13)16(18)20/h2-11H,1H2.
What are the key properties of 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione?
2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione has a molecular weight of 312.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethenyl-oxo-phenyl-lambda6-sulfanylidene)amino]isoindole-1,3-dione is sourced from PubChem (CID 12965865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).