(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine

C11H14BrNOS — CID 18517400

IUPAC(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1c(SC)ccc(Br)c1C
InChIInChI=1S/C11H14BrNOS/c1-7-9(12)5-6-10(15-4)11(7)8(2)13-14-3/h5-6H,1-4H3/b13-8+
InChIKeyNIYZIOSMMIXGQA-MDWZMJQESA-N
MW288.21 g/mol
LogP3.85
Rot. Bonds3

About (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine

(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine (PubChem CID 18517400) has the molecular formula C11H14BrNOS and a molecular weight of 288.21 g/mol. Its IUPAC name is (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine.

Molecular Properties

Compound Name(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine
PubChem CID18517400
Molecular FormulaC11H14BrNOS
Molecular Weight288.21 g/mol
Exact Mass287.00
IUPAC Name(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine
SMILESCO/N=C(\C)c1c(SC)ccc(Br)c1C
InChIInChI=1S/C11H14BrNOS/c1-7-9(12)5-6-10(15-4)11(7)8(2)13-14-3/h5-6H,1-4H3/b13-8+
InChIKeyNIYZIOSMMIXGQA-MDWZMJQESA-N
XLogP3.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine?
The IUPAC name of (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine (CID 18517400) is (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine.
What is the SMILES notation for (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine?
The canonical SMILES for (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine is CO/N=C(\C)c1c(SC)ccc(Br)c1C.
What is the InChIKey of (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine?
The InChIKey is NIYZIOSMMIXGQA-MDWZMJQESA-N. The full InChI is InChI=1S/C11H14BrNOS/c1-7-9(12)5-6-10(15-4)11(7)8(2)13-14-3/h5-6H,1-4H3/b13-8+.
What are the key properties of (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine?
(E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine has a molecular weight of 288.21 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromo-2-methyl-6-methylsulfanylphenyl)-N-methoxyethanimine is sourced from PubChem (CID 18517400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).