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

C11H12N2O2S — CID 14956141

IUPAC3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccccc2N)C1=O
InChIInChI=1S/C11H12N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3
InChIKeyFFCWXTIUKUELNW-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.12
Rot. Bonds2

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

3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione (PubChem CID 14956141) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
PubChem CID14956141
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(Sc2ccccc2N)C1=O
InChIInChI=1S/C11H12N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3
InChIKeyFFCWXTIUKUELNW-UHFFFAOYSA-N
XLogP1.12
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.12
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

2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 693728
(3S)-3-(2-aminophenyl)sulfanyl-1-(2-propan-2-ylphenyl)pyrrolidine-2,5-dione
CID 98541204
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638485
3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 79518822
3-(4-amino-2-fluorophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 43638591
(3S)-3-(2-aminophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 6977488
3-(2-aminophenyl)sulfanyl-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 2731402
1-(2-acetylphenyl)-3-(2-aminophenyl)sulfanylpyrrolidine-2,5-dione
CID 2732593
(3R)-3-(2-aminophenyl)sulfanyl-1-(2,3,4-trifluorophenyl)pyrrolidine-2,5-dione
CID 6977579
(3S)-3-(2-aminophenyl)sulfanyl-1-[3,5-bis(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 6977361
ethyl 4-[(3R)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98525366
(3R)-3-(2-aminophenyl)sulfanyl-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 6977555

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione (CID 14956141) is 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(Sc2ccccc2N)C1=O.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
The InChIKey is FFCWXTIUKUELNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-13-10(14)6-9(11(13)15)16-8-5-3-2-4-7(8)12/h2-5,9H,6,12H2,1H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione?
3-(2-aminophenyl)sulfanyl-1-methylpyrrolidine-2,5-dione has a molecular weight of 236.30 g/mol, XLogP of 1.12, 2 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-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 14956141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).