N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide

C14H12BrNOS — CID 699775

IUPACN-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide
SMILESCSc1ccc(/C=[N+](\[O-])c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNOS/c1-18-14-8-2-11(3-9-14)10-16(17)13-6-4-12(15)5-7-13/h2-10H,1H3/b16-10-
InChIKeyMIVPSJVUGURIQL-YBEGLDIGSA-N
MW322.23 g/mol
LogP4.43
Rot. Bonds3

About N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide

N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide (PubChem CID 699775) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide
PubChem CID699775
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC NameN-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide
SMILESCSc1ccc(/C=[N+](\[O-])c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNOS/c1-18-14-8-2-11(3-9-14)10-16(17)13-6-4-12(15)5-7-13/h2-10H,1H3/b16-10-
InChIKeyMIVPSJVUGURIQL-YBEGLDIGSA-N
XLogP4.43
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-1-(4-chlorophenyl)methanimine oxide
CID 72947617
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
1-methylsulfanyl-4-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 12652959
1-(4-chlorophenyl)-N-[4-(dimethylamino)phenyl]methanimine oxide
CID 5221437
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
(4-bromophenyl)-(4-methylsulfanylphenyl)methanamine
CID 79214742
(R)-(4-bromophenyl)-(4-methylsulfanylphenyl)methanol
CID 97056034
2-(4-bromophenyl)-3-(4-methylsulfanylphenyl)cycloprop-2-en-1-one
CID 73123010
N-[(1R)-1-(4-bromophenyl)ethyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 81355164
1-(4-bromophenyl)-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 79215702
1-bromo-4-nitrobenzene;ethane
CID 91498714
2-bromo-6-methylsulfanylnaphthalene
CID 22018449

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide?
The IUPAC name of N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide (CID 699775) is N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide.
What is the SMILES notation for N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide?
The canonical SMILES for N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide is CSc1ccc(/C=[N+](\[O-])c2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide?
The InChIKey is MIVPSJVUGURIQL-YBEGLDIGSA-N. The full InChI is InChI=1S/C14H12BrNOS/c1-18-14-8-2-11(3-9-14)10-16(17)13-6-4-12(15)5-7-13/h2-10H,1H3/b16-10-.
What are the key properties of N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide?
N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide has a molecular weight of 322.23 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(4-methylsulfanylphenyl)methanimine oxide is sourced from PubChem (CID 699775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).