3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione

C15H17NO3S — CID 110559408

IUPAC3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(SCCO)=C(c2ccccc2)C1=O
InChIInChI=1S/C15H17NO3S/c1-2-8-16-14(18)12(11-6-4-3-5-7-11)13(15(16)19)20-10-9-17/h3-7,17H,2,8-10H2,1H3
InChIKeyJKNXEMJNMWXXBO-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.90
Rot. Bonds6

About 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione

3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione (PubChem CID 110559408) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
PubChem CID110559408
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
SMILESCCCN1C(=O)C(SCCO)=C(c2ccccc2)C1=O
InChIInChI=1S/C15H17NO3S/c1-2-8-16-14(18)12(11-6-4-3-5-7-11)13(15(16)19)20-10-9-17/h3-7,17H,2,8-10H2,1H3
InChIKeyJKNXEMJNMWXXBO-UHFFFAOYSA-N
XLogP1.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione (CID 110559408) is 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione is CCCN1C(=O)C(SCCO)=C(c2ccccc2)C1=O.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione?
The InChIKey is JKNXEMJNMWXXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-2-8-16-14(18)12(11-6-4-3-5-7-11)13(15(16)19)20-10-9-17/h3-7,17H,2,8-10H2,1H3.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione?
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione has a molecular weight of 291.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 110559408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).