1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

C18H15NO2S2 — CID 123774513

IUPAC1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H15NO2S2/c1-2-19-17(20)15(22-13-9-5-3-6-10-13)16(18(19)21)23-14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyIICSPEBXOLKVCU-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.17
Rot. Bonds5

About 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione

1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (PubChem CID 123774513) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
PubChem CID123774513
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione
SMILESCCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H15NO2S2/c1-2-19-17(20)15(22-13-9-5-3-6-10-13)16(18(19)21)23-14-11-7-4-8-12-14/h3-12H,2H2,1H3
InChIKeyIICSPEBXOLKVCU-UHFFFAOYSA-N
XLogP4.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.17
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

2-(4-fluorophenyl)thio-N-methylmaleimide
CID 14762051
3,4-Bis((4-fluorophenyl)thio)-1h-pyrrole-2,5-dione
CID 135391504
1-Cyclohexyl-3-(2-fluorophenyl)sulfanylpyrrole-2,5-dione
CID 138978171
Bis(phenylsulfanyl)maleimide
CID 12553299
1-Methyl-3,4-bis(phenylthio)-1h-pyrrole-2,5-dione
CID 12553300
2-phenylthio-N-methylmaleimide
CID 14641687
2-Phenylthio-N-ethylmaleimide
CID 14762069
4-Phenylsulfanyl-1-prop-2-enoyl-2-prop-2-enyl-2,3-dihydropyridin-6-one
CID 176621729
1,4-Dimethyl-3-phenylsulfanyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 135027393
3,4-Bis((4-chlorophenyl)thio)-1-methyl-1h-pyrrole-2,5-dione
CID 135391545
1-Methyl-3,4-bis[(4-methylphenyl)sulfanyl]-1hpyrrole-2,5-dione
CID 145864422
N,N-diethyl-2-fluoro-2,2-bis(phenylsulfanyl)acetamide
CID 122227782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione (CID 123774513) is 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is CCN1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
The InChIKey is IICSPEBXOLKVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c1-2-19-17(20)15(22-13-9-5-3-6-10-13)16(18(19)21)23-14-11-7-4-8-12-14/h3-12H,2H2,1H3.
What are the key properties of 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione?
1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione has a molecular weight of 341.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,4-bis(phenylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 123774513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).