3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione

C12H13NO3S — CID 2979343

IUPAC3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(SCCO)C(=O)N1c1ccccc1
InChIInChI=1S/C12H13NO3S/c14-6-7-17-10-8-11(15)13(12(10)16)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2
InChIKeyPQVCXEXYFGTUCC-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.04
Rot. Bonds4

About 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione

3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 2979343) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
PubChem CID2979343
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1CC(SCCO)C(=O)N1c1ccccc1
InChIInChI=1S/C12H13NO3S/c14-6-7-17-10-8-11(15)13(12(10)16)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2
InChIKeyPQVCXEXYFGTUCC-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.04
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)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione (CID 2979343) is 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione is O=C1CC(SCCO)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is PQVCXEXYFGTUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-6-7-17-10-8-11(15)13(12(10)16)9-4-2-1-3-5-9/h1-5,10,14H,6-8H2.
What are the key properties of 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 251.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethylsulfanyl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2979343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).