ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate

C16H22BrNO5S — CID 86658358

IUPACethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1OCOC
InChIInChI=1S/C16H22BrNO5S/c1-6-22-15(19)14(18-24(20)16(2,3)4)12-9-11(17)7-8-13(12)23-10-21-5/h7-9H,6,10H2,1-5H3/t24-/m0/s1
InChIKeyGDBXHZBNUSVJHD-DEOSSOPVSA-N
MW420.33 g/mol
LogP3.25
Rot. Bonds7

About ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate

ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate (PubChem CID 86658358) has the molecular formula C16H22BrNO5S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate
PubChem CID86658358
Molecular FormulaC16H22BrNO5S
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Nameethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1OCOC
InChIInChI=1S/C16H22BrNO5S/c1-6-22-15(19)14(18-24(20)16(2,3)4)12-9-11(17)7-8-13(12)23-10-21-5/h7-9H,6,10H2,1-5H3/t24-/m0/s1
InChIKeyGDBXHZBNUSVJHD-DEOSSOPVSA-N
XLogP3.25
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-tert-butylsulfinyliminoacetate
CID 76794626
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86651223
CID 158816019
CID 158816019
(NE,R)-N-[1-[4-bromo-2-(methoxymethoxy)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 170329219
1-(5-bromo-2-ethoxyphenyl)-2-methoxyethanone
CID 82051142
(R)-N-[1-(4-bromo-2-methoxyphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 139531137
(4-bromo-2-ethoxycarbonylphenyl) 5-bromo-2-ethoxybenzoate
CID 23012871
[5-bromo-2-(methoxymethoxy)phenyl]methanol
CID 54142346
1-(5-bromo-2-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051145
4-bromo-1-(methoxymethoxy)-2-propylbenzene
CID 68947055
(R)-N-[1-(5-bromo-2-chlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118305806
5-bromo-2-(4-ethoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854349

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate?
The IUPAC name of ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate (CID 86658358) is ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate.
What is the SMILES notation for ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate?
The canonical SMILES for ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate is CCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1OCOC.
What is the InChIKey of ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate?
The InChIKey is GDBXHZBNUSVJHD-DEOSSOPVSA-N. The full InChI is InChI=1S/C16H22BrNO5S/c1-6-22-15(19)14(18-24(20)16(2,3)4)12-9-11(17)7-8-13(12)23-10-21-5/h7-9H,6,10H2,1-5H3/t24-/m0/s1.
What are the key properties of ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate?
ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate has a molecular weight of 420.33 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate is sourced from PubChem (CID 86658358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).