(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine

C11H15BrN2S — CID 169151140

IUPAC(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine
SMILESC/C(=N\SC(C)(C)C)c1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2S/c1-8(14-15-11(2,3)4)10-6-5-9(12)7-13-10/h5-7H,1-4H3/b14-8+
InChIKeyBGEUGHQZELUWCW-RIYZIHGNSA-N
MW287.23 g/mol
LogP4.10
Rot. Bonds2

About (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine

(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine (PubChem CID 169151140) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine.

Molecular Properties

Compound Name(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine
PubChem CID169151140
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine
SMILESC/C(=N\SC(C)(C)C)c1ccc(Br)cn1
InChIInChI=1S/C11H15BrN2S/c1-8(14-15-11(2,3)4)10-6-5-9(12)7-13-10/h5-7H,1-4H3/b14-8+
InChIKeyBGEUGHQZELUWCW-RIYZIHGNSA-N
XLogP4.10
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine?
The IUPAC name of (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine (CID 169151140) is (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine.
What is the SMILES notation for (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine?
The canonical SMILES for (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine is C/C(=N\SC(C)(C)C)c1ccc(Br)cn1.
What is the InChIKey of (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine?
The InChIKey is BGEUGHQZELUWCW-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-8(14-15-11(2,3)4)10-6-5-9(12)7-13-10/h5-7H,1-4H3/b14-8+.
What are the key properties of (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine?
(E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine has a molecular weight of 287.23 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-bromo-2-pyridinyl)-N-tert-butylsulfanylethanimine is sourced from PubChem (CID 169151140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).