3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one

C11H14N2O2S — CID 81180893

IUPAC3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one
SMILESCN1CCC(S(=O)c2cccc(N)c2)C1=O
InChIInChI=1S/C11H14N2O2S/c1-13-6-5-10(11(13)14)16(15)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,12H2,1H3
InChIKeyIMYLARMXFORKEC-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.61
Rot. Bonds2

About 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one

3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one (PubChem CID 81180893) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one
PubChem CID81180893
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one
SMILESCN1CCC(S(=O)c2cccc(N)c2)C1=O
InChIInChI=1S/C11H14N2O2S/c1-13-6-5-10(11(13)14)16(15)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,12H2,1H3
InChIKeyIMYLARMXFORKEC-UHFFFAOYSA-N
XLogP0.61
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one?
The IUPAC name of 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one (CID 81180893) is 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one is CN1CCC(S(=O)c2cccc(N)c2)C1=O.
What is the InChIKey of 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one?
The InChIKey is IMYLARMXFORKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-13-6-5-10(11(13)14)16(15)9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,12H2,1H3.
What are the key properties of 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one?
3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one has a molecular weight of 238.31 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)sulfinyl-1-methylpyrrolidin-2-one is sourced from PubChem (CID 81180893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).