1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one

C10H12N2OS — CID 168709982

IUPAC1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
SMILESNc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C10H12N2OS/c11-7-1-3-8(4-2-7)12-6-9(14)5-10(12)13/h1-4,9,14H,5-6,11H2
InChIKeyMKOOCJGHDKDAIO-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.30
Rot. Bonds1

About 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one

1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709982) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709982
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
SMILESNc1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C10H12N2OS/c11-7-1-3-8(4-2-7)12-6-9(14)5-10(12)13/h1-4,9,14H,5-6,11H2
InChIKeyMKOOCJGHDKDAIO-UHFFFAOYSA-N
XLogP1.30
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
4-[4-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]butanoic acid
CID 168710489
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione
CID 168709884
1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709965

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one (CID 168709982) is 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one is Nc1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is MKOOCJGHDKDAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c11-7-1-3-8(4-2-7)12-6-9(14)5-10(12)13/h1-4,9,14H,5-6,11H2.
What are the key properties of 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 208.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).