S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H15NO3S — CID 168667851

IUPACS-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccoc2)C1
InChIInChI=1S/C12H15NO3S/c1-9(14)17-8-11-4-12(15)13(6-11)5-10-2-3-16-7-10/h2-3,7,11H,4-6,8H2,1H3
InChIKeyJDXHEEZMTWMEFZ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.91
Rot. Bonds4

About S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667851) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667851
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC NameS-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccoc2)C1
InChIInChI=1S/C12H15NO3S/c1-9(14)17-8-11-4-12(15)13(6-11)5-10-2-3-16-7-10/h2-3,7,11H,4-6,8H2,1H3
InChIKeyJDXHEEZMTWMEFZ-UHFFFAOYSA-N
XLogP1.91
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[5-oxo-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667854
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667761
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666266
S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
1-(furan-3-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 83192727
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
S-[[1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667765
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374

Frequently Asked Questions

What is the IUPAC name of S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667851) is S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2ccoc2)C1.
What is the InChIKey of S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is JDXHEEZMTWMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-9(14)17-8-11-4-12(15)13(6-11)5-10-2-3-16-7-10/h2-3,7,11H,4-6,8H2,1H3.
What are the key properties of S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 253.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(furan-3-ylmethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).