1-[3-(Methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
Basic information
- CAS
54669-28-2- Standard SMILES
CSc1cccc(N2C(=O)C=CC2=O)c1- InChIKey
OZGQERGWDXSRQR-UHFFFAOYSA-N- Molecular formula
- C11H9NO2S
- Average molar mass
- 219.26 g/mol
- Monoisotopic mass
- 219.0353997
Names & identifiers
- Preferred name
- 1-[3-(Methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione
- IUPAC
- 1-(3-methylsulfanylphenyl)pyrrole-2,5-dione
- English name
- 1-(3-Methylsulfanylphenyl)pyrrole-2,5-dione
- Molecular formula
- C11H9NO2S
- Molecular weight
- 219.26
Names & synonyms
54669-28-21-[3-(Methylsulfanyl)phenyl]-2,5-dihydro-1H-pyrrole-2,5-dione1-(3-methylsulfanylphenyl)pyrrole-2,5-dioneNSC201451Cyto8A9Maybridge3_005859SCHEMBL11835741DTXSID30308021HMS1447K07CCG-50118AKOS000248196NSC-201451
Show more names
1H-Pyrrole-2,5-dione, 1-[3-(methylthio)phenyl]-
IDI1_017246DS-0080391-[3-(methylthio)phenyl]-1H-pyrrole-2,5-dioneSR-01000639518-11-[3-(Methylsulfanyl)phenyl]-1H-pyrrole-2,5-dione
Database identifiers
- CAS
54669-28-2- PubChem CID
- 304757
- DTXSID
DTXSID30308021
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 62.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 380.8 · 380.8±25.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- -1.49 · -1.49±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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