S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H23NO4S — CID 168666770

IUPACS-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCOCCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H23NO4S/c1-11(15)19-10-12-8-13(16)14(9-12)4-3-5-18-7-6-17-2/h12H,3-10H2,1-2H3
InChIKeyLLOKMIBFQRALOQ-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.17
Rot. Bonds9

About S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666770) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666770
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC NameS-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCOCCOCCCN1CC(CSC(C)=O)CC1=O
InChIInChI=1S/C13H23NO4S/c1-11(15)19-10-12-8-13(16)14(9-12)4-3-5-18-7-6-17-2/h12H,3-10H2,1-2H3
InChIKeyLLOKMIBFQRALOQ-UHFFFAOYSA-N
XLogP1.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
4-(chloromethyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-one
CID 168507422
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[1-[1-(3-methoxypropyl)piperidin-4-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666768
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299
1-[4-(2-methoxyethoxy)butyl]-5-oxopyrrolidine-3-carboxylic acid
CID 113463677
4-(azidomethyl)-1-(3-methoxypropyl)pyrrolidin-2-one
CID 168656366
4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
CID 168661946
[1-(3-methoxypropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681092
(2S)-4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 168665852
S-[[1-[(2-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666875

Frequently Asked Questions

What is the IUPAC name of S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666770) is S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is COCCOCCCN1CC(CSC(C)=O)CC1=O.
What is the InChIKey of S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is LLOKMIBFQRALOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-11(15)19-10-12-8-13(16)14(9-12)4-3-5-18-7-6-17-2/h12H,3-10H2,1-2H3.
What are the key properties of S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 289.40 g/mol, XLogP of 1.17, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).