1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one

C13H13NO2S — CID 168709894

IUPAC1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CCc2cc(N3CC(S)CC3=O)ccc21
InChIInChI=1S/C13H13NO2S/c15-12-4-1-8-5-9(2-3-11(8)12)14-7-10(17)6-13(14)16/h2-3,5,10,17H,1,4,6-7H2
InChIKeyFCFZHRBPGLDJJN-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.85
Rot. Bonds1

About 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one

1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709894) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709894
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CCc2cc(N3CC(S)CC3=O)ccc21
InChIInChI=1S/C13H13NO2S/c15-12-4-1-8-5-9(2-3-11(8)12)14-7-10(17)6-13(14)16/h2-3,5,10,17H,1,4,6-7H2
InChIKeyFCFZHRBPGLDJJN-UHFFFAOYSA-N
XLogP1.85
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-(2-oxo-4-sulfanylpyrrolidin-1-yl)isoindole-1,3-dione
CID 168709884
4-(bromomethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168505492
4-(chloromethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168508813
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
1-(3-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710578
4-(bromomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168505993
[5-oxo-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677002
4-(aminomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168661104
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(2-methyl-1,3-benzoxazol-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168709157
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708079
1-(3H-benzimidazol-5-yl)-4-sulfanylpyrrolidin-2-one
CID 168709953

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one (CID 168709894) is 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one is O=C1CCc2cc(N3CC(S)CC3=O)ccc21.
What is the InChIKey of 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is FCFZHRBPGLDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-12-4-1-8-5-9(2-3-11(8)12)14-7-10(17)6-13(14)16/h2-3,5,10,17H,1,4,6-7H2.
What are the key properties of 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one?
1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 247.32 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxo-2,3-dihydroinden-5-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).