S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate

C12H14N2O2S — CID 168668879

IUPACS-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cccnc2)C1
InChIInChI=1S/C12H14N2O2S/c1-9(15)17-8-10-5-12(16)14(7-10)11-3-2-4-13-6-11/h2-4,6,10H,5,7-8H2,1H3
InChIKeyZFJQRFNDXNSKDE-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.71
Rot. Bonds3

About S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate

S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate (PubChem CID 168668879) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
PubChem CID168668879
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC NameS-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2cccnc2)C1
InChIInChI=1S/C12H14N2O2S/c1-9(15)17-8-10-5-12(16)14(7-10)11-3-2-4-13-6-11/h2-4,6,10H,5,7-8H2,1H3
InChIKeyZFJQRFNDXNSKDE-UHFFFAOYSA-N
XLogP1.71
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[5-oxo-1-(4-sulfanylphenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668268
S-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668249
S-[[1-(2-fluoro-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668884
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
methyl 5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168666755
S-[[1-(6-anilino-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668282

Frequently Asked Questions

What is the IUPAC name of S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate?
The IUPAC name of S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate (CID 168668879) is S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate?
The canonical SMILES for S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2cccnc2)C1.
What is the InChIKey of S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate?
The InChIKey is ZFJQRFNDXNSKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-9(15)17-8-10-5-12(16)14(7-10)11-3-2-4-13-6-11/h2-4,6,10H,5,7-8H2,1H3.
What are the key properties of S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate?
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate has a molecular weight of 250.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate is sourced from PubChem (CID 168668879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).