S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H17N3O2S — CID 168667707

IUPACS-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2ncc[nH]2)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-10-6-12(17)15(7-10)5-2-11-13-3-4-14-11/h3-4,10H,2,5-8H2,1H3,(H,13,14)
InChIKeyVBWYOHJGLDICPF-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.08
Rot. Bonds5

About S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667707) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667707
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameS-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(CCc2ncc[nH]2)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-10-6-12(17)15(7-10)5-2-11-13-3-4-14-11/h3-4,10H,2,5-8H2,1H3,(H,13,14)
InChIKeyVBWYOHJGLDICPF-UHFFFAOYSA-N
XLogP1.08
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[2-(1,3-oxazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667694
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
S-[(1-octyl-5-oxopyrrolidin-3-yl)methyl] ethanethioate
CID 168666425
S-[[5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667670
S-[[1-[2-(2,4-dimethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667271
S-[[1-(2-isoquinolin-5-ylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667651
S-[[1-[3-(dibutylamino)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666432
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667793
S-[[1-(1H-benzimidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667859
1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-2-one
CID 67367469

Frequently Asked Questions

What is the IUPAC name of S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667707) is S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(CCc2ncc[nH]2)C1.
What is the InChIKey of S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is VBWYOHJGLDICPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(16)18-8-10-6-12(17)15(7-10)5-2-11-13-3-4-14-11/h3-4,10H,2,5-8H2,1H3,(H,13,14).
What are the key properties of S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 267.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).