S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H19N3O2S2 — CID 168666322

IUPACS-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(CC(C)C)s2)C1
InChIInChI=1S/C13H19N3O2S2/c1-8(2)4-11-14-15-13(20-11)16-6-10(5-12(16)18)7-19-9(3)17/h8,10H,4-7H2,1-3H3
InChIKeyDKZNCBIBSPODGV-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.37
Rot. Bonds5

About S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168666322) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168666322
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameS-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2nnc(CC(C)C)s2)C1
InChIInChI=1S/C13H19N3O2S2/c1-8(2)4-11-14-15-13(20-11)16-6-10(5-12(16)18)7-19-9(3)17/h8,10H,4-7H2,1-3H3
InChIKeyDKZNCBIBSPODGV-UHFFFAOYSA-N
XLogP2.37
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.37
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

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690491
S-[[1-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669088
methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692984
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662204
S-[[1-(5-formyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669022
S-[[1-(3,5-diamino-4-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668918
1-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662078
S-[[5-oxo-1-(1,3,5-triazin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168669065
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-[(2R)-4-hydroxybutan-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666028
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methyl] ethanethioate
CID 168668923

Frequently Asked Questions

What is the IUPAC name of S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168666322) is S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2nnc(CC(C)C)s2)C1.
What is the InChIKey of S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DKZNCBIBSPODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-8(2)4-11-14-15-13(20-11)16-6-10(5-12(16)18)7-19-9(3)17/h8,10H,4-7H2,1-3H3.
What are the key properties of S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 313.45 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).