S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate

C12H15N3O4S — CID 168704593

IUPACS-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(C3CCCO3)o2)C1
InChIInChI=1S/C12H15N3O4S/c1-7(16)20-8-5-10(17)15(6-8)12-14-13-11(19-12)9-3-2-4-18-9/h8-9H,2-6H2,1H3
InChIKeyXOWSBPXDOYFUPN-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.31
Rot. Bonds3

About S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate

S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate (PubChem CID 168704593) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
PubChem CID168704593
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameS-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(C3CCCO3)o2)C1
InChIInChI=1S/C12H15N3O4S/c1-7(16)20-8-5-10(17)15(6-8)12-14-13-11(19-12)9-3-2-4-18-9/h8-9H,2-6H2,1H3
InChIKeyXOWSBPXDOYFUPN-UHFFFAOYSA-N
XLogP1.31
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168666186
[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methanesulfonamide
CID 168680511
S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707477
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
ethyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168704928
S-[1-(2-aminocyclohexyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704218
S-[1-(6-morpholin-4-ylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707139
S-[1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706835
S-[1-(2,3-dihydro-1-benzofuran-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706616
S-[1-(4-cyclohexylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707158
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate (CID 168704593) is S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nnc(C3CCCO3)o2)C1.
What is the InChIKey of S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
The InChIKey is XOWSBPXDOYFUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7(16)20-8-5-10(17)15(6-8)12-14-13-11(19-12)9-3-2-4-18-9/h8-9H,2-6H2,1H3.
What are the key properties of S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate has a molecular weight of 297.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168704593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).