S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate

C12H16N2O3S — CID 168704765

IUPACS-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C(C)C)no2)C1
InChIInChI=1S/C12H16N2O3S/c1-7(2)10-5-12(17-13-10)14-6-9(4-11(14)16)18-8(3)15/h5,7,9H,4,6H2,1-3H3
InChIKeyGJMMVUAMJNYDGT-UHFFFAOYSA-N
MW268.34 g/mol
LogP2.18
Rot. Bonds3

About S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168704765) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168704765
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC NameS-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(C(C)C)no2)C1
InChIInChI=1S/C12H16N2O3S/c1-7(2)10-5-12(17-13-10)14-6-9(4-11(14)16)18-8(3)15/h5,7,9H,4,6H2,1-3H3
InChIKeyGJMMVUAMJNYDGT-UHFFFAOYSA-N
XLogP2.18
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 52.18
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-chloro-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168687333
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
CID 168705901
S-[1-(4-hydroxy-2,5-dimethylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705721
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
S-[1-(5-butan-2-yl-1H-pyrazol-3-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704356
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate (CID 168704765) is S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(C(C)C)no2)C1.
What is the InChIKey of S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is GJMMVUAMJNYDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-7(2)10-5-12(17-13-10)14-6-9(4-11(14)16)18-8(3)15/h5,7,9H,4,6H2,1-3H3.
What are the key properties of S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 268.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).