1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C12H15NO2S — CID 168670171

IUPAC1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C12H15NO2S/c1-15-11-4-2-10(3-5-11)13-7-9(8-16)6-12(13)14/h2-5,9,16H,6-8H2,1H3
InChIKeyZDXBTRRJVXKTAY-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670171) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670171
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CS)CC2=O)cc1
InChIInChI=1S/C12H15NO2S/c1-15-11-4-2-10(3-5-11)13-7-9(8-16)6-12(13)14/h2-5,9,16H,6-8H2,1H3
InChIKeyZDXBTRRJVXKTAY-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-[4-(4-methylphenoxy)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670454
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-phenyl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672207
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]ethanesulfonamide
CID 16919591
1-(6-bromonaphthalen-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672101
1-(4-methoxy-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670249
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16918345
4-methoxy-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzenesulfonamide
CID 16919759
N-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 40876664
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
1-pyridazin-4-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672252

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670171) is 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is COc1ccc(N2CC(CS)CC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZDXBTRRJVXKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-11-4-2-10(3-5-11)13-7-9(8-16)6-12(13)14/h2-5,9,16H,6-8H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).