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

C9H11N3O3S — CID 168705901

IUPACS-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C9H11N3O3S/c1-5(13)16-6-2-9(15)12(4-6)7-3-8(14)11-10-7/h3,6H,2,4H2,1H3,(H2,10,11,14)
InChIKeyLMHUDBNPTCPAPV-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.09
Rot. Bonds2

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

S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate (PubChem CID 168705901) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
PubChem CID168705901
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC NameS-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(=O)[nH][nH]2)C1
InChIInChI=1S/C9H11N3O3S/c1-5(13)16-6-2-9(15)12(4-6)7-3-8(14)11-10-7/h3,6H,2,4H2,1H3,(H2,10,11,14)
InChIKeyLMHUDBNPTCPAPV-UHFFFAOYSA-N
XLogP0.09
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705724
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
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-[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168706673
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542

Frequently Asked Questions

What is the IUPAC name of S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate (CID 168705901) is S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(=O)[nH][nH]2)C1.
What is the InChIKey of S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
The InChIKey is LMHUDBNPTCPAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c1-5(13)16-6-2-9(15)12(4-6)7-3-8(14)11-10-7/h3,6H,2,4H2,1H3,(H2,10,11,14).
What are the key properties of S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate?
S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate has a molecular weight of 241.27 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-oxo-1-(5-oxo-1,2-dihydropyrazol-3-yl)pyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).