1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C17H19NOS — CID 168669260

IUPAC1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1cccc2ccccc12)N1CC(CS)CC1=O
InChIInChI=1S/C17H19NOS/c1-12(18-10-13(11-20)9-17(18)19)15-8-4-6-14-5-2-3-7-16(14)15/h2-8,12-13,20H,9-11H2,1H3
InChIKeyRLGXJARTFHYEJF-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.68
Rot. Bonds3

About 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669260) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669260
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCC(c1cccc2ccccc12)N1CC(CS)CC1=O
InChIInChI=1S/C17H19NOS/c1-12(18-10-13(11-20)9-17(18)19)15-8-4-6-14-5-2-3-7-16(14)15/h2-8,12-13,20H,9-11H2,1H3
InChIKeyRLGXJARTFHYEJF-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.68
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

4-(aminomethyl)-1-(1-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168658813
1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669244
S-[[1-[(1S)-1-naphthalen-1-ylethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666024
1-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-2-one
CID 162354731
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
[1-[1-(2-ethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672548
1-(1-naphthalen-1-ylethyl)azetidin-3-ol
CID 23381710
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
2-[1-(1-naphthalen-1-ylethyl)azetidin-3-yl]acetic acid
CID 65069244

Frequently Asked Questions

What is the IUPAC name of 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669260) is 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is CC(c1cccc2ccccc12)N1CC(CS)CC1=O.
What is the InChIKey of 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is RLGXJARTFHYEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(18-10-13(11-20)9-17(18)19)15-8-4-6-14-5-2-3-7-16(14)15/h2-8,12-13,20H,9-11H2,1H3.
What are the key properties of 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 285.41 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).