S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

C15H19NO3S — CID 168705313

IUPACS-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cccc(CCN2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C15H19NO3S/c1-11(17)20-14-9-15(18)16(10-14)7-6-12-4-3-5-13(8-12)19-2/h3-5,8,14H,6-7,9-10H2,1-2H3
InChIKeyZYLGJSIZXITJAU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.12
Rot. Bonds5

About S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705313) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705313
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC NameS-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cccc(CCN2CC(SC(C)=O)CC2=O)c1
InChIInChI=1S/C15H19NO3S/c1-11(17)20-14-9-15(18)16(10-14)7-6-12-4-3-5-13(8-12)19-2/h3-5,8,14H,6-7,9-10H2,1-2H3
InChIKeyZYLGJSIZXITJAU-UHFFFAOYSA-N
XLogP2.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N,N-dipropylpyrrolidine-3-carboxamide
CID 113184536
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
1-[2-(3-methoxyphenyl)ethyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113184516
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-(3-methoxyphenyl)acetic acid
CID 168704416
N-[(3-methoxyphenyl)methyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51153764
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
N-(3,4-difluorophenyl)-1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184601

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705313) is S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is COc1cccc(CCN2CC(SC(C)=O)CC2=O)c1.
What is the InChIKey of S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is ZYLGJSIZXITJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11(17)20-14-9-15(18)16(10-14)7-6-12-4-3-5-13(8-12)19-2/h3-5,8,14H,6-7,9-10H2,1-2H3.
What are the key properties of S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 293.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).