3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione

C12H14N2O2S — CID 2983197

IUPAC3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2ccccc2N)C1=O
InChIInChI=1S/C12H14N2O2S/c1-2-14-11(15)7-10(12(14)16)17-9-6-4-3-5-8(9)13/h3-6,10H,2,7,13H2,1H3
InChIKeySDPFOPRNKPFYNU-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.51
Rot. Bonds3

About 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione

3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (PubChem CID 2983197) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
PubChem CID2983197
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(Sc2ccccc2N)C1=O
InChIInChI=1S/C12H14N2O2S/c1-2-14-11(15)7-10(12(14)16)17-9-6-4-3-5-8(9)13/h3-6,10H,2,7,13H2,1H3
InChIKeySDPFOPRNKPFYNU-UHFFFAOYSA-N
XLogP1.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (CID 2983197) is 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(Sc2ccccc2N)C1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The InChIKey is SDPFOPRNKPFYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-14-11(15)7-10(12(14)16)17-9-6-4-3-5-8(9)13/h3-6,10H,2,7,13H2,1H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione has a molecular weight of 250.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 2983197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).