1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one

C13H17NOS — CID 168708079

IUPAC1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NOS/c1-9(2)10-3-5-11(6-4-10)14-8-12(16)7-13(14)15/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeySSBGOHPYEAWGSE-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.85
Rot. Bonds2

About 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one

1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168708079) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168708079
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one
SMILESCC(C)c1ccc(N2CC(S)CC2=O)cc1
InChIInChI=1S/C13H17NOS/c1-9(2)10-3-5-11(6-4-10)14-8-12(16)7-13(14)15/h3-6,9,12,16H,7-8H2,1-2H3
InChIKeySSBGOHPYEAWGSE-UHFFFAOYSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982
(3S)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 6936682
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-[2,6-di(propan-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708084
1-[4-(4-methylphenoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708858
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-(4-propoxyphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708183
(4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 97454970
N-methyl-5-oxo-N-propan-2-yl-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 46705245
1-[4-(2-methoxyethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708506
1-[2-(4-propan-2-ylphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708082

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one (CID 168708079) is 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one is CC(C)c1ccc(N2CC(S)CC2=O)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is SSBGOHPYEAWGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)10-3-5-11(6-4-10)14-8-12(16)7-13(14)15/h3-6,9,12,16H,7-8H2,1-2H3.
What are the key properties of 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 235.35 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).