S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C10H12N4O2S2 — CID 168705384

IUPACS-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCSc1ncnc(N2CC(SC(C)=O)CC2=O)n1
InChIInChI=1S/C10H12N4O2S2/c1-6(15)18-7-3-8(16)14(4-7)9-11-5-12-10(13-9)17-2/h5,7H,3-4H2,1-2H3
InChIKeyXYZOKRGOEIESOY-UHFFFAOYSA-N
MW284.37 g/mol
LogP0.98
Rot. Bonds3

About S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705384) has the molecular formula C10H12N4O2S2 and a molecular weight of 284.37 g/mol. Its IUPAC name is S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705384
Molecular FormulaC10H12N4O2S2
Molecular Weight284.37 g/mol
Exact Mass284.04
IUPAC NameS-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCSc1ncnc(N2CC(SC(C)=O)CC2=O)n1
InChIInChI=1S/C10H12N4O2S2/c1-6(15)18-7-3-8(16)14(4-7)9-11-5-12-10(13-9)17-2/h5,7H,3-4H2,1-2H3
InChIKeyXYZOKRGOEIESOY-UHFFFAOYSA-N
XLogP0.98
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705882
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
S-[1-(6-amino-7H-purin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707019
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706694
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705384) is S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CSc1ncnc(N2CC(SC(C)=O)CC2=O)n1.
What is the InChIKey of S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is XYZOKRGOEIESOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S2/c1-6(15)18-7-3-8(16)14(4-7)9-11-5-12-10(13-9)17-2/h5,7H,3-4H2,1-2H3.
What are the key properties of S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 284.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).