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

C10H12N2O3S — CID 168706277

IUPACS-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccon2)C1
InChIInChI=1S/C10H12N2O3S/c1-7(13)16-9-4-10(14)12(6-9)5-8-2-3-15-11-8/h2-3,9H,4-6H2,1H3
InChIKeyRRGAXBMDCTWJMS-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.06
Rot. Bonds3

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

S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706277) has the molecular formula C10H12N2O3S and a molecular weight of 240.28 g/mol. Its IUPAC name is S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706277
Molecular FormulaC10H12N2O3S
Molecular Weight240.28 g/mol
Exact Mass240.06
IUPAC NameS-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccon2)C1
InChIInChI=1S/C10H12N2O3S/c1-7(13)16-9-4-10(14)12(6-9)5-8-2-3-15-11-8/h2-3,9H,4-6H2,1H3
InChIKeyRRGAXBMDCTWJMS-UHFFFAOYSA-N
XLogP1.06
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.06
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] ethanethioate?
The IUPAC name of S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706277) is S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccon2)C1.
What is the InChIKey of S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is RRGAXBMDCTWJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3S/c1-7(13)16-9-4-10(14)12(6-9)5-8-2-3-15-11-8/h2-3,9H,4-6H2,1H3.
What are the key properties of S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(1,2-oxazol-3-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 240.28 g/mol, XLogP of 1.06, 3 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] ethanethioate is sourced from PubChem (CID 168706277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).