S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

C15H19NO4S — CID 168705314

IUPACS-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(CN2CC(SC(C)=O)CC2=O)cc(OC)c1
InChIInChI=1S/C15H19NO4S/c1-10(17)21-14-7-15(18)16(9-14)8-11-4-12(19-2)6-13(5-11)20-3/h4-6,14H,7-9H2,1-3H3
InChIKeyWWGUFUXGFHETCR-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.08
Rot. Bonds5

About S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705314) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705314
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC NameS-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1cc(CN2CC(SC(C)=O)CC2=O)cc(OC)c1
InChIInChI=1S/C15H19NO4S/c1-10(17)21-14-7-15(18)16(9-14)8-11-4-12(19-2)6-13(5-11)20-3/h4-6,14H,7-9H2,1-3H3
InChIKeyWWGUFUXGFHETCR-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690904
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
4-(aminomethyl)-1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-2-one
CID 168659646
S-[1-[[4-(4-nitrophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22292855
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[5-oxo-1-(3-trimethoxysilylpropyl)pyrrolidin-3-yl] ethanethioate
CID 168705187
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151

Frequently Asked Questions

What is the IUPAC name of S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705314) is S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is COc1cc(CN2CC(SC(C)=O)CC2=O)cc(OC)c1.
What is the InChIKey of S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WWGUFUXGFHETCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(17)21-14-7-15(18)16(9-14)8-11-4-12(19-2)6-13(5-11)20-3/h4-6,14H,7-9H2,1-3H3.
What are the key properties of S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 309.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).