1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one

C12H16N2O2S — CID 144718522

IUPAC1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one
SMILESC=S(=O)(NC)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-13-17(2,16)11-7-5-10(6-8-11)14-9-3-4-12(14)15/h5-8H,2-4,9H2,1H3,(H,13,16)
InChIKeyALXHNTKWEZMTIO-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.02
Rot. Bonds3

About 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one

1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one (PubChem CID 144718522) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one
PubChem CID144718522
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one
SMILESC=S(=O)(NC)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C12H16N2O2S/c1-13-17(2,16)11-7-5-10(6-8-11)14-9-3-4-12(14)15/h5-8H,2-4,9H2,1H3,(H,13,16)
InChIKeyALXHNTKWEZMTIO-UHFFFAOYSA-N
XLogP1.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
4-(2-oxopyrrolidin-1-yl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzenesulfonamide
CID 8823939
1-[4-(methylamino)phenyl]pyrrolidin-2-one
CID 54310012
N-(4-methylsulfonylphenyl)-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 8823223
N-[(2R)-3-methylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 41200777
1-[4-(hydroxymethylsulfonyl)phenyl]pyrrolidin-2-one
CID 736863
N-cyclopropyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 22695508
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
N-(2-cyanopropan-2-yl)-4-(2-oxopiperidin-1-yl)benzenesulfonamide
CID 110615020
methyl 4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 110818526
N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 7686436
ethane;1-(4-methylphenyl)pyrrolidin-2-one
CID 143607645

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one (CID 144718522) is 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one is C=S(=O)(NC)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one?
The InChIKey is ALXHNTKWEZMTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-13-17(2,16)11-7-5-10(6-8-11)14-9-3-4-12(14)15/h5-8H,2-4,9H2,1H3,(H,13,16).
What are the key properties of 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one?
1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one has a molecular weight of 252.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino-methylidene-oxo-λ6-sulfanyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 144718522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).