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

C12H14N2O2S — CID 2872955

IUPAC3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c13-6-7-17-10-8-11(15)14(12(10)16)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyBPLRIIWVDGMZTA-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.01
Rot. Bonds4

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

3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 2872955) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
PubChem CID2872955
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione
SMILESNCCSC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C12H14N2O2S/c13-6-7-17-10-8-11(15)14(12(10)16)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2
InChIKeyBPLRIIWVDGMZTA-UHFFFAOYSA-N
XLogP1.01
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.01
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-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione (CID 2872955) is 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione is NCCSC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is BPLRIIWVDGMZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-6-7-17-10-8-11(15)14(12(10)16)9-4-2-1-3-5-9/h1-5,10H,6-8,13H2.
What are the key properties of 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione?
3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 250.32 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanyl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 2872955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).