3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione

C15H15NO2S — CID 110560073

IUPAC3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCC)=C(c2ccccc2)C1=O
InChIInChI=1S/C15H15NO2S/c1-3-10-16-14(17)12(11-8-6-5-7-9-11)13(15(16)18)19-4-2/h3,5-9H,1,4,10H2,2H3
InChIKeyVDRATDMNEPJFKG-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.71
Rot. Bonds5

About 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione

3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione (PubChem CID 110560073) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
PubChem CID110560073
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione
SMILESC=CCN1C(=O)C(SCC)=C(c2ccccc2)C1=O
InChIInChI=1S/C15H15NO2S/c1-3-10-16-14(17)12(11-8-6-5-7-9-11)13(15(16)18)19-4-2/h3,5-9H,1,4,10H2,2H3
InChIKeyVDRATDMNEPJFKG-UHFFFAOYSA-N
XLogP2.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione?
The IUPAC name of 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione (CID 110560073) is 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione.
What is the SMILES notation for 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione?
The canonical SMILES for 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione is C=CCN1C(=O)C(SCC)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione?
The InChIKey is VDRATDMNEPJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-3-10-16-14(17)12(11-8-6-5-7-9-11)13(15(16)18)19-4-2/h3,5-9H,1,4,10H2,2H3.
What are the key properties of 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione?
3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione has a molecular weight of 273.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-4-phenyl-1-prop-2-enylpyrrole-2,5-dione is sourced from PubChem (CID 110560073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).