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

C17H19NOS — CID 168671011

IUPAC1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cccc2ccccc12
InChIInChI=1S/C17H19NOS/c19-17-10-13(12-20)11-18(17)9-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,20H,8-12H2
InChIKeyQRSYVUZLVFZDGB-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.16
Rot. Bonds4

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

1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671011) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671011
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1cccc2ccccc12
InChIInChI=1S/C17H19NOS/c19-17-10-13(12-20)11-18(17)9-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,20H,8-12H2
InChIKeyQRSYVUZLVFZDGB-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.16
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-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
4-(hydroxymethyl)-1-(2-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168663115
1-(2-naphthalen-1-ylethyl)-4-sulfanylpyrrolidin-2-one
CID 168709415
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
1-[2-(3-methylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670676
1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670978
4-amino-1-(2-isoquinolin-5-ylethyl)pyrrolidin-2-one
CID 168700186
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119
4-(aminomethyl)-1-[2-(2-hydroxyphenyl)ethyl]pyrrolidin-2-one
CID 168660240
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
4-(chloromethyl)-1-[2-(2,3-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168507526

Frequently Asked Questions

What is the IUPAC name of 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671011) is 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCc1cccc2ccccc12.
What is the InChIKey of 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is QRSYVUZLVFZDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c19-17-10-13(12-20)11-18(17)9-8-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,20H,8-12H2.
What are the key properties of 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 285.41 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).