S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C14H16BrNO2S — CID 168667058

IUPACS-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)cc2C)C1
InChIInChI=1S/C14H16BrNO2S/c1-9-5-12(15)3-4-13(9)16-7-11(6-14(16)18)8-19-10(2)17/h3-5,11H,6-8H2,1-2H3
InChIKeyUOTUUXCIHSVFHC-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.39
Rot. Bonds3

About S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168667058) has the molecular formula C14H16BrNO2S and a molecular weight of 342.26 g/mol. Its IUPAC name is S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168667058
Molecular FormulaC14H16BrNO2S
Molecular Weight342.26 g/mol
Exact Mass341.01
IUPAC NameS-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(Br)cc2C)C1
InChIInChI=1S/C14H16BrNO2S/c1-9-5-12(15)3-4-13(9)16-7-11(6-14(16)18)8-19-10(2)17/h3-5,11H,6-8H2,1-2H3
InChIKeyUOTUUXCIHSVFHC-UHFFFAOYSA-N
XLogP3.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.39
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-bromo-4,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668062
4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoic acid
CID 168668349
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
S-[[1-(2-fluoro-3-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667362
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471
S-[[1-(5-chloro-4-methoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667023
S-[[1-(5-bromo-4-oxo-1H-pyridin-3-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668914
S-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667124
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
methyl 3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168666692
S-[[1-(5-fluoro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668104

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168667058) is S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(Br)cc2C)C1.
What is the InChIKey of S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is UOTUUXCIHSVFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S/c1-9-5-12(15)3-4-13(9)16-7-11(6-14(16)18)8-19-10(2)17/h3-5,11H,6-8H2,1-2H3.
What are the key properties of S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 342.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168667058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).