1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C13H17NO2S — CID 168708283

IUPAC1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCCOc1ccccc1CN1CC(S)CC1=O
InChIInChI=1S/C13H17NO2S/c1-2-16-12-6-4-3-5-10(12)8-14-9-11(17)7-13(14)15/h3-6,11,17H,2,7-9H2,1H3
InChIKeySSQPGMNCZCYUCT-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.12
Rot. Bonds4

About 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708283) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708283
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCCOc1ccccc1CN1CC(S)CC1=O
InChIInChI=1S/C13H17NO2S/c1-2-16-12-6-4-3-5-10(12)8-14-9-11(17)7-13(14)15/h3-6,11,17H,2,7-9H2,1H3
InChIKeySSQPGMNCZCYUCT-UHFFFAOYSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.12
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

4-chloro-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-one
CID 168687525
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[(2,3-dimethylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709083
1-[(2-chloro-3-pyridinyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709567
1-(1-benzothiophen-3-ylmethyl)-4-sulfanylpyrrolidin-2-one
CID 168709584
N-[(2-ethoxyphenyl)methyl]-N-methyl-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97272526
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
1-[(2-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 16641959
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
4-[(2-ethylphenoxy)methyl]-1-methylpyrrolidin-2-one
CID 13362254

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168708283) is 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is CCOc1ccccc1CN1CC(S)CC1=O.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is SSQPGMNCZCYUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-2-16-12-6-4-3-5-10(12)8-14-9-11(17)7-13(14)15/h3-6,11,17H,2,7-9H2,1H3.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 251.35 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).