S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H17N3O2S — CID 168667456

IUPACS-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2nccn2C)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-10-5-12(17)15(6-10)7-11-13-3-4-14(11)2/h3-4,10H,5-8H2,1-2H3
InChIKeyJIROIJAOHTUPCR-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.05
Rot. Bonds4

About S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667456) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667456
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameS-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2nccn2C)C1
InChIInChI=1S/C12H17N3O2S/c1-9(16)18-8-10-5-12(17)15(6-10)7-11-13-3-4-14(11)2/h3-4,10H,5-8H2,1-2H3
InChIKeyJIROIJAOHTUPCR-UHFFFAOYSA-N
XLogP1.05
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681781
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667851
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
S-[[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667707
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[[5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667793

Frequently Asked Questions

What is the IUPAC name of S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667456) is S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2nccn2C)C1.
What is the InChIKey of S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is JIROIJAOHTUPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(16)18-8-10-5-12(17)15(6-10)7-11-13-3-4-14(11)2/h3-4,10H,5-8H2,1-2H3.
What are the key properties of S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 267.35 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).