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

C10H14N4O2S2 — CID 168666980

IUPACS-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCSc1n[nH]c(N2CC(CSC(C)=O)CC2=O)n1
InChIInChI=1S/C10H14N4O2S2/c1-6(15)18-5-7-3-8(16)14(4-7)9-11-10(17-2)13-12-9/h7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyRAYJGXCWAZXKBC-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.16
Rot. Bonds4

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

S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666980) has the molecular formula C10H14N4O2S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666980
Molecular FormulaC10H14N4O2S2
Molecular Weight286.38 g/mol
Exact Mass286.06
IUPAC NameS-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCSc1n[nH]c(N2CC(CSC(C)=O)CC2=O)n1
InChIInChI=1S/C10H14N4O2S2/c1-6(15)18-5-7-3-8(16)14(4-7)9-11-10(17-2)13-12-9/h7H,3-5H2,1-2H3,(H,11,12,13)
InChIKeyRAYJGXCWAZXKBC-UHFFFAOYSA-N
XLogP1.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666980) is S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CSc1n[nH]c(N2CC(CSC(C)=O)CC2=O)n1.
What is the InChIKey of S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is RAYJGXCWAZXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S2/c1-6(15)18-5-7-3-8(16)14(4-7)9-11-10(17-2)13-12-9/h7H,3-5H2,1-2H3,(H,11,12,13).
What are the key properties of S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 286.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).