S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate

C15H15BrClNO4S — CID 10342114

IUPACS-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate
SMILESCC(=O)C[C@@H]1C(=O)N[C@@H]1SC(=O)COc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C15H15BrClNO4S/c1-7-3-9(16)5-11(17)13(7)22-6-12(20)23-15-10(4-8(2)19)14(21)18-15/h3,5,10,15H,4,6H2,1-2H3,(H,18,21)/t10-,15-/m1/s1
InChIKeyGPEOMURMCRQBIZ-MEBBXXQBSA-N
MW420.71 g/mol
LogP3.10
Rot. Bonds6

About S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate

S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate (PubChem CID 10342114) has the molecular formula C15H15BrClNO4S and a molecular weight of 420.71 g/mol. Its IUPAC name is S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate.

Molecular Properties

Compound NameS-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate
PubChem CID10342114
Molecular FormulaC15H15BrClNO4S
Molecular Weight420.71 g/mol
Exact Mass418.96
IUPAC NameS-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate
SMILESCC(=O)C[C@@H]1C(=O)N[C@@H]1SC(=O)COc1c(C)cc(Br)cc1Cl
InChIInChI=1S/C15H15BrClNO4S/c1-7-3-9(16)5-11(17)13(7)22-6-12(20)23-15-10(4-8(2)19)14(21)18-15/h3,5,10,15H,4,6H2,1-2H3,(H,18,21)/t10-,15-/m1/s1
InChIKeyGPEOMURMCRQBIZ-MEBBXXQBSA-N
XLogP3.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.71
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chloro-6-methylphenoxy)-1-cyclopropylethanone
CID 63903259
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 4813283
4-(4-bromo-2-chloro-6-methylphenoxy)butanoic acid
CID 43351509
2-(4-bromo-2-chloro-6-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7233561
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(2-methylphenyl)ethanone
CID 63567782
(4-bromo-2-chloro-6-methylphenyl) acetate
CID 130685721
4-(4-bromo-2-chloro-6-methylphenoxy)-2-methylbut-2-enoic acid
CID 77075772
2-[[2-(4-bromo-2-chloro-6-methylphenoxy)acetyl]amino]-N-propylacetamide
CID 9163241
prop-2-enyl (5R,6R)-3-[(4-bromo-2-chloro-6-methylphenoxy)methyl]-7-oxo-6-(2-oxopropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10051724
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 9338815
2-(4-bromo-2-chloro-6-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 9338818
2-(4-bromo-2-chloro-6-methylphenoxy)-1-(3,4-dimethoxyphenyl)ethanone
CID 7233520

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate?
The IUPAC name of S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate (CID 10342114) is S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate.
What is the SMILES notation for S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate?
The canonical SMILES for S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate is CC(=O)C[C@@H]1C(=O)N[C@@H]1SC(=O)COc1c(C)cc(Br)cc1Cl.
What is the InChIKey of S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate?
The InChIKey is GPEOMURMCRQBIZ-MEBBXXQBSA-N. The full InChI is InChI=1S/C15H15BrClNO4S/c1-7-3-9(16)5-11(17)13(7)22-6-12(20)23-15-10(4-8(2)19)14(21)18-15/h3,5,10,15H,4,6H2,1-2H3,(H,18,21)/t10-,15-/m1/s1.
What are the key properties of S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate?
S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate has a molecular weight of 420.71 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3R)-4-oxo-3-(2-oxopropyl)azetidin-2-yl] 2-(4-bromo-2-chloro-6-methylphenoxy)ethanethioate is sourced from PubChem (CID 10342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).