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

C13H17N3O4S — CID 168666186

IUPACS-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(C3CCCO3)o2)C1
InChIInChI=1S/C13H17N3O4S/c1-8(17)21-7-9-5-11(18)16(6-9)13-15-14-12(20-13)10-3-2-4-19-10/h9-10H,2-7H2,1H3
InChIKeyILOMJNGCGWNDJB-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.55
Rot. Bonds4

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

S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666186) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666186
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC NameS-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(C3CCCO3)o2)C1
InChIInChI=1S/C13H17N3O4S/c1-8(17)21-7-9-5-11(18)16(6-9)13-15-14-12(20-13)10-3-2-4-19-10/h9-10H,2-7H2,1H3
InChIKeyILOMJNGCGWNDJB-UHFFFAOYSA-N
XLogP1.55
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
CID 168704593
[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methanesulfonamide
CID 168680511
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(3-ethyl-1,2-oxazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666589
S-[[1-(2-methylcyclohexyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665787
S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249

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]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate (CID 168666186) is S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=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]methyl] ethanethioate?
The InChIKey is ILOMJNGCGWNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-8(17)21-7-9-5-11(18)16(6-9)13-15-14-12(20-13)10-3-2-4-19-10/h9-10H,2-7H2,1H3.
What are the key properties of S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 311.36 g/mol, XLogP of 1.55, 4 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]methyl] ethanethioate is sourced from PubChem (CID 168666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).