2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate

C11H15BrN2O3S — CID 143143130

IUPAC2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate
SMILESCCC(COS(C)=O)O/N=C/c1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2O3S/c1-3-11(8-16-18(2)15)17-14-7-10-5-4-9(12)6-13-10/h4-7,11H,3,8H2,1-2H3/b14-7+
InChIKeyHFRKLQYXOGUIJL-VGOFMYFVSA-N
MW335.22 g/mol
LogP2.28
Rot. Bonds7

About 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate

2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate (PubChem CID 143143130) has the molecular formula C11H15BrN2O3S and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate
PubChem CID143143130
Molecular FormulaC11H15BrN2O3S
Molecular Weight335.22 g/mol
Exact Mass334.00
IUPAC Name2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate
SMILESCCC(COS(C)=O)O/N=C/c1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2O3S/c1-3-11(8-16-18(2)15)17-14-7-10-5-4-9(12)6-13-10/h4-7,11H,3,8H2,1-2H3/b14-7+
InChIKeyHFRKLQYXOGUIJL-VGOFMYFVSA-N
XLogP2.28
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
CID 143143145
2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol
CID 142912429
[(Z)-2-(5-bromo-2-pyridinyl)ethenyl]-trimethylsilane
CID 131859880
1-(5-bromo-2-pyridinyl)-N-[(1-methylcyclopropyl)methyl]methanimine
CID 163573149
5-bromo-2-[(S)-methylsulfinyl]pyridine
CID 171991635
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
5-bromo-2-(3-bromoprop-1-enyl)pyridine
CID 169476449
N-[(5-bromo-2-pyridinyl)methylideneamino]pyrimidin-2-amine
CID 155670950
(5-bromo-2-pyridinyl)-(3,4-diethoxyphenyl)methanol
CID 115606169
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
(1E,3E)-4-(5-bromo-2-pyridinyl)-N,N-diethylbuta-1,3-dien-1-amine
CID 12828939
methyl (E)-5-(5-bromo-2-pyridinyl)pent-4-enoate
CID 142133740

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate?
The IUPAC name of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate (CID 143143130) is 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate.
What is the SMILES notation for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate?
The canonical SMILES for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate is CCC(COS(C)=O)O/N=C/c1ccc(Br)cn1.
What is the InChIKey of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate?
The InChIKey is HFRKLQYXOGUIJL-VGOFMYFVSA-N. The full InChI is InChI=1S/C11H15BrN2O3S/c1-3-11(8-16-18(2)15)17-14-7-10-5-4-9(12)6-13-10/h4-7,11H,3,8H2,1-2H3/b14-7+.
What are the key properties of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate?
2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate has a molecular weight of 335.22 g/mol, XLogP of 2.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate is sourced from PubChem (CID 143143130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).