S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C11H14N2O3S — CID 168667872

IUPACS-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccon2)C1
InChIInChI=1S/C11H14N2O3S/c1-8(14)17-7-9-4-11(15)13(5-9)6-10-2-3-16-12-10/h2-3,9H,4-7H2,1H3
InChIKeyWLFIARWBKARCSQ-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.30
Rot. Bonds4

About S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667872) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667872
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC NameS-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccon2)C1
InChIInChI=1S/C11H14N2O3S/c1-8(14)17-7-9-4-11(15)13(5-9)6-10-2-3-16-12-10/h2-3,9H,4-7H2,1H3
InChIKeyWLFIARWBKARCSQ-UHFFFAOYSA-N
XLogP1.30
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667872) is S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2ccon2)C1.
What is the InChIKey of S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is WLFIARWBKARCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-8(14)17-7-9-4-11(15)13(5-9)6-10-2-3-16-12-10/h2-3,9H,4-7H2,1H3.
What are the key properties of S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 254.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).