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

C14H16BrNO2S — CID 168706051

IUPACS-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNO2S/c1-10(17)19-12-8-14(18)16(9-12)7-6-11-4-2-3-5-13(11)15/h2-5,12H,6-9H2,1H3
InChIKeyGLMXCCIJGSTMPS-UHFFFAOYSA-N
MW342.26 g/mol
LogP2.87
Rot. Bonds4

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

S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706051) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706051
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC NameS-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(CCc2ccccc2Br)C1
InChIInChI=1S/C14H16BrNO2S/c1-10(17)19-12-8-14(18)16(9-12)7-6-11-4-2-3-5-13(11)15/h2-5,12H,6-9H2,1H3
InChIKeyGLMXCCIJGSTMPS-UHFFFAOYSA-N
XLogP2.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.87
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-bromophenyl)methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706174
S-[1-(2-naphthalen-2-ylethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706074
S-[5-oxo-1-(2-sulfanylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706028
S-[5-oxo-1-[2-(1H-pyrrol-3-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706065
S-[1-[2-(3-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705313
1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714885
S-[1-(3-bromo-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707198
S-[5-oxo-1-[2-(1H-pyrazol-4-yl)ethyl]pyrrolidin-3-yl] ethanethioate
CID 168706066
S-[5-oxo-1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl] ethanethioate
CID 168706004
S-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705649
S-[1-[2-(4-methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704820
S-[1-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705838

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706051) is S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(CCc2ccccc2Br)C1.
What is the InChIKey of S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GLMXCCIJGSTMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-10(17)19-12-8-14(18)16(9-12)7-6-11-4-2-3-5-13(11)15/h2-5,12H,6-9H2,1H3.
What are the key properties of S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 342.26 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(2-bromophenyl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).