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

C10H12N4O2S — CID 168669065

IUPACS-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ncncn2)C1
InChIInChI=1S/C10H12N4O2S/c1-7(15)17-4-8-2-9(16)14(3-8)10-12-5-11-6-13-10/h5-6,8H,2-4H2,1H3
InChIKeyXDHWJMFZVLYALC-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.50
Rot. Bonds3

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

S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168669065) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168669065
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC NameS-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ncncn2)C1
InChIInChI=1S/C10H12N4O2S/c1-7(15)17-4-8-2-9(16)14(3-8)10-12-5-11-6-13-10/h5-6,8H,2-4H2,1H3
InChIKeyXDHWJMFZVLYALC-UHFFFAOYSA-N
XLogP0.50
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 168668510
S-[[1-(4-methylpyrimidin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667379
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
S-[[1-(1,3-oxazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669056
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
5-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168668682
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923
S-[(5-oxo-1-pyridin-3-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668879
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(5-chloropyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668505
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzene-1,3-dicarboxylic acid
CID 168667919

Frequently Asked Questions

What is the IUPAC name of S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate (CID 168669065) is S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ncncn2)C1.
What is the InChIKey of S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is XDHWJMFZVLYALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-7(15)17-4-8-2-9(16)14(3-8)10-12-5-11-6-13-10/h5-6,8H,2-4H2,1H3.
What are the key properties of S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate?
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 252.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168669065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).