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

C12H16N2O3S — CID 168666589

IUPACS-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCc1cc(N2CC(CSC(C)=O)CC2=O)on1
InChIInChI=1S/C12H16N2O3S/c1-3-10-5-12(17-13-10)14-6-9(4-11(14)16)7-18-8(2)15/h5,9H,3-4,6-7H2,1-2H3
InChIKeyBRQPPRZCAALNSC-UHFFFAOYSA-N
MW268.34 g/mol
LogP1.87
Rot. Bonds4

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

S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666589) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666589
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameS-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCCc1cc(N2CC(CSC(C)=O)CC2=O)on1
InChIInChI=1S/C12H16N2O3S/c1-3-10-5-12(17-13-10)14-6-9(4-11(14)16)7-18-8(2)15/h5,9H,3-4,6-7H2,1-2H3
InChIKeyBRQPPRZCAALNSC-UHFFFAOYSA-N
XLogP1.87
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.87
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

4-(bromomethyl)-1-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168503921
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(2-chloro-6-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667409
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666589) is S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CCc1cc(N2CC(CSC(C)=O)CC2=O)on1.
What is the InChIKey of S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is BRQPPRZCAALNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-10-5-12(17-13-10)14-6-9(4-11(14)16)7-18-8(2)15/h5,9H,3-4,6-7H2,1-2H3.
What are the key properties of S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 268.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).