1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

C12H15NO2S — CID 168708642

IUPAC1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C12H15NO2S/c1-15-10-4-2-3-9(5-10)7-13-8-11(16)6-12(13)14/h2-5,11,16H,6-8H2,1H3
InChIKeyPXAKLGVDTGIGEY-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.73
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one

1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168708642) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168708642
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
SMILESCOc1cccc(CN2CC(S)CC2=O)c1
InChIInChI=1S/C12H15NO2S/c1-15-10-4-2-3-9(5-10)7-13-8-11(16)6-12(13)14/h2-5,11,16H,6-8H2,1H3
InChIKeyPXAKLGVDTGIGEY-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.73
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

1-[(3-propan-2-yloxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708071
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
3-[(2-oxo-4-sulfanylpyrrolidin-1-yl)methyl]benzonitrile
CID 168709546
(4R)-1-[(4-phenoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 12043885
1-[[4-(3-fluorophenoxy)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 22292890
N-benzyl-1-[(3-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46109759
(4R)-1-[[2-[(3-methoxyphenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-4-phenylpyrrolidin-2-one
CID 97125209
1-[(4-benzylphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 22292958
(4R)-4-(4-ethylpiperazine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 93017942
1-[2-(4-methoxyphenyl)ethyl]-4-sulfanylpyrrolidin-2-one
CID 168708660
1-[(2,3-dimethoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168708609

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one (CID 168708642) is 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is COc1cccc(CN2CC(S)CC2=O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is PXAKLGVDTGIGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-10-4-2-3-9(5-10)7-13-8-11(16)6-12(13)14/h2-5,11,16H,6-8H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one?
1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168708642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).