S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H15BrN2O2S — CID 168667761

IUPACS-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C13H15BrN2O2S/c1-9(17)19-8-11-4-13(18)16(7-11)6-10-2-3-12(14)15-5-10/h2-3,5,11H,4,6-8H2,1H3
InChIKeyOQFFDSTVXIBHFG-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.47
Rot. Bonds4

About S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667761) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667761
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC NameS-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(Cc2ccc(Br)nc2)C1
InChIInChI=1S/C13H15BrN2O2S/c1-9(17)19-8-11-4-13(18)16(7-11)6-10-2-3-12(14)15-5-10/h2-3,5,11H,4,6-8H2,1H3
InChIKeyOQFFDSTVXIBHFG-UHFFFAOYSA-N
XLogP2.47
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-[(6-ethoxy-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666556
S-[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667330
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-[(4-methylsulfonylphenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666966
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
1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697385
S-[[1-[(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667456
S-[[5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methyl] ethanethioate
CID 168667757
S-[[1-[(3-methyl-2-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667374
S-[[1-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666266
S-[[1-[(2-aminophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667773

Frequently Asked Questions

What is the IUPAC name of S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667761) is S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(Cc2ccc(Br)nc2)C1.
What is the InChIKey of S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is OQFFDSTVXIBHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-9(17)19-8-11-4-13(18)16(7-11)6-10-2-3-12(14)15-5-10/h2-3,5,11H,4,6-8H2,1H3.
What are the key properties of S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 343.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).