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

C13H14BrNO2S — CID 168706174

IUPACS-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccccc2Br)C1
InChIInChI=1S/C13H14BrNO2S/c1-9(16)18-11-6-13(17)15(8-11)7-10-4-2-3-5-12(10)14/h2-5,11H,6-8H2,1H3
InChIKeyFJERIEJQXBAHIN-UHFFFAOYSA-N
MW328.23 g/mol
LogP2.83
Rot. Bonds3

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

S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706174) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706174
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC NameS-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(Cc2ccccc2Br)C1
InChIInChI=1S/C13H14BrNO2S/c1-9(16)18-11-6-13(17)15(8-11)7-10-4-2-3-5-12(10)14/h2-5,11H,6-8H2,1H3
InChIKeyFJERIEJQXBAHIN-UHFFFAOYSA-N
XLogP2.83
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706051
1-[(2-bromophenyl)methyl]-4-chloropyrrolidin-2-one
CID 168688744
S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705838
S-[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705499
S-[(3R)-1-[[4-(4-bromophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093174
S-[1-[(3-aminophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706232
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706148
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[(3R)-5-oxo-1-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidin-3-yl] ethanethioate
CID 87950735
S-[1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705314
S-[(3S)-1-[[4-(4-fluorophenoxy)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 22093178

Frequently Asked Questions

What is the IUPAC name of S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706174) is S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(Cc2ccccc2Br)C1.
What is the InChIKey of S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is FJERIEJQXBAHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c1-9(16)18-11-6-13(17)15(8-11)7-10-4-2-3-5-12(10)14/h2-5,11H,6-8H2,1H3.
What are the key properties of S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 328.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[(2-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).