S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate

C10H11N3O2S — CID 168707325

IUPACS-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cncnc2)C1
InChIInChI=1S/C10H11N3O2S/c1-7(14)16-9-2-10(15)13(5-9)8-3-11-6-12-4-8/h3-4,6,9H,2,5H2,1H3
InChIKeyJRKUETAYJOVSRI-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.86
Rot. Bonds2

About S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate

S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate (PubChem CID 168707325) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate.

Molecular Properties

Compound NameS-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
PubChem CID168707325
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC NameS-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cncnc2)C1
InChIInChI=1S/C10H11N3O2S/c1-7(14)16-9-2-10(15)13(5-9)8-3-11-6-12-4-8/h3-4,6,9H,2,5H2,1H3
InChIKeyJRKUETAYJOVSRI-UHFFFAOYSA-N
XLogP0.86
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.86
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

S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 168706954
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-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[5-oxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl] ethanethioate
CID 168704752
5-oxo-1-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 82672144
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(4-bromo-3,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706717
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-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate?
The IUPAC name of S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate (CID 168707325) is S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate.
What is the SMILES notation for S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate?
The canonical SMILES for S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate is CC(=O)SC1CC(=O)N(c2cncnc2)C1.
What is the InChIKey of S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate?
The InChIKey is JRKUETAYJOVSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c1-7(14)16-9-2-10(15)13(5-9)8-3-11-6-12-4-8/h3-4,6,9H,2,5H2,1H3.
What are the key properties of S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate?
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate has a molecular weight of 237.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate is sourced from PubChem (CID 168707325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).