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

C12H14N2O2S — CID 2238976

IUPAC(3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](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/t10-/m0/s1
InChIKeySDPFOPRNKPFYNU-JTQLQIEISA-N
MW250.32 g/mol
LogP1.51
Rot. Bonds3

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

(3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (PubChem CID 2238976) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
PubChem CID2238976
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)C[C@H](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/t10-/m0/s1
InChIKeySDPFOPRNKPFYNU-JTQLQIEISA-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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Related Compounds

3-[(2-Aminophenyl)thio]-1-ethyl-2,5-pyrrolidinedione
CID 2983197
2-(2-aminophenyl)sulfanyl-N,N-diethylacetamide
CID 712541
2-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-yl)-N-phenylacetamide
CID 650257
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-propylacetamide
CID 2972223
3-[(2-Aminophenyl)sulfanyl]-1-benzyl-2,5-pyrrolidinedione
CID 3146057
Ammonium, (2-(o-acetamidophenylthio)ethyl)diethylmethyl-, iodide
CID 47273
3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylsulfanylphenyl)propanamide
CID 18128156
N-methyl-N-(1-methylpiperidin-4-yl)-N'-[2-(methylthio)phenyl]succinamide
CID 50950324
3-[(2-Aminophenyl)thio]-1-phenyl-2,5-pyrrolidinedione
CID 289107
3(2H)-Benzothiazolepropanamide, 2-oxo-
CID 1526400
3-[(2-Aminoethyl)sulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 2872955
3-(2-Aminophenyl)sulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 305316

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione (CID 2238976) is (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)C[C@H](Sc2ccccc2N)C1=O.
What is the InChIKey of (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
The InChIKey is SDPFOPRNKPFYNU-JTQLQIEISA-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/t10-/m0/s1.
What are the key properties of (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione?
(3S)-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 (3S)-3-(2-aminophenyl)sulfanyl-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 2238976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).