1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C14H19NO2S — CID 168669244

IUPAC1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1ccccc1C(C)N1CC(CS)CC1=O
InChIInChI=1S/C14H19NO2S/c1-10(12-5-3-4-6-13(12)17-2)15-8-11(9-18)7-14(15)16/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeySVHGYWCRKQOTSE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.53
Rot. Bonds4

About 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168669244) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168669244
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESCOc1ccccc1C(C)N1CC(CS)CC1=O
InChIInChI=1S/C14H19NO2S/c1-10(12-5-3-4-6-13(12)17-2)15-8-11(9-18)7-14(15)16/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeySVHGYWCRKQOTSE-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.53
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-(1-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669260
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
[1-[1-(2-ethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672548
1-[1-(4-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669235
4-chloro-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168686960
4-ethenyl-1-[1-(2-ethoxyphenyl)ethyl]pyrrolidin-2-one
CID 168683636
[1-[1-(2,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680227
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
4-(aminomethyl)-1-(1-naphthalen-1-ylethyl)pyrrolidin-2-one
CID 168658813
1-[2,6-di(propan-2-yl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669679
2-(2-fluorophenyl)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]acetic acid
CID 168669377
S-[[1-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665917

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168669244) is 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is COc1ccccc1C(C)N1CC(CS)CC1=O.
What is the InChIKey of 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is SVHGYWCRKQOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-10(12-5-3-4-6-13(12)17-2)15-8-11(9-18)7-14(15)16/h3-6,10-11,18H,7-9H2,1-2H3.
What are the key properties of 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168669244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).