S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H24N2O3S — CID 168665888

IUPACS-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3S/c1-11(15-3-5-19-6-4-15)8-16-9-13(7-14(16)18)10-20-12(2)17/h11,13H,3-10H2,1-2H3
InChIKeyKRZXXKHEIXHKEP-UHFFFAOYSA-N
MW300.42 g/mol
LogP0.84
Rot. Bonds5

About S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168665888) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168665888
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC NameS-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CC(C)N2CCOCC2)C1
InChIInChI=1S/C14H24N2O3S/c1-11(15-3-5-19-6-4-15)8-16-9-13(7-14(16)18)10-20-12(2)17/h11,13H,3-10H2,1-2H3
InChIKeyKRZXXKHEIXHKEP-UHFFFAOYSA-N
XLogP0.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.84
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

[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680213
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
S-[[1-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665869
S-[[1-[3-(dimethylamino)-2,2-dimethylpropyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666302
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
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

Frequently Asked Questions

What is the IUPAC name of S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168665888) is S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CC(C)N2CCOCC2)C1.
What is the InChIKey of S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is KRZXXKHEIXHKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-11(15-3-5-19-6-4-15)8-16-9-13(7-14(16)18)10-20-12(2)17/h11,13H,3-10H2,1-2H3.
What are the key properties of S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 300.42 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(2-morpholin-4-ylpropyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168665888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).