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

C14H17BrFNO3S — CID 86651223

IUPACethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3S/c1-5-20-13(18)12(17-21(19)14(2,3)4)10-8-9(15)6-7-11(10)16/h6-8H,5H2,1-4H3/t21-/m0/s1
InChIKeySVNBHMRGTPUMCV-NRFANRHFSA-N
MW378.26 g/mol
LogP3.40
Rot. Bonds4

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

ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate (PubChem CID 86651223) has the molecular formula C14H17BrFNO3S and a molecular weight of 378.26 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
PubChem CID86651223
Molecular FormulaC14H17BrFNO3S
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC Nameethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate
SMILESCCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO3S/c1-5-20-13(18)12(17-21(19)14(2,3)4)10-8-9(15)6-7-11(10)16/h6-8H,5H2,1-4H3/t21-/m0/s1
InChIKeySVNBHMRGTPUMCV-NRFANRHFSA-N
XLogP3.40
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-tert-butylsulfinyliminoacetate
CID 76794626
ethyl 2-[5-bromo-2-(methoxymethoxy)phenyl]-2-[(S)-tert-butylsulfinyl]iminoacetate
CID 86658358
(R)-N-[1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethylidene]-2-methylpropane-2-sulfinamide
CID 86715725
(NZ)-N-[1-(5-bromo-2-fluorophenyl)-2,2-difluoroethylidene]-2-methylpropane-2-sulfinamide
CID 87096337
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
ethyl (Z)-3-(5-bromo-2-fluorophenyl)-2-methylpent-2-enoate
CID 143834753
N-[1-(5-bromo-2-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-difluoropropylidene]-2-methylpropane-2-sulfinamide
CID 86650272
(NE,R)-N-[1-(4-bromo-2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 153436878
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
(NZ)-N-[(5-bromo-2-fluorophenyl)-(2-cyano-3-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 58579495
CID 158816019
CID 158816019
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The IUPAC name of ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate (CID 86651223) is ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The canonical SMILES for ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate is CCOC(=O)C(=N[S@@](=O)C(C)(C)C)c1cc(Br)ccc1F.
What is the InChIKey of ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
The InChIKey is SVNBHMRGTPUMCV-NRFANRHFSA-N. The full InChI is InChI=1S/C14H17BrFNO3S/c1-5-20-13(18)12(17-21(19)14(2,3)4)10-8-9(15)6-7-11(10)16/h6-8H,5H2,1-4H3/t21-/m0/s1.
What are the key properties of ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate?
ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate has a molecular weight of 378.26 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2-fluorophenyl)-2-[(S)-tert-butylsulfinyl]iminoacetate is sourced from PubChem (CID 86651223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).