2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol

C18H20BrNOS — CID 137247228

IUPAC2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
SMILESCSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C18H20BrNOS/c1-18(2,3)13-9-12(17(21)14(19)10-13)11-20-15-7-5-6-8-16(15)22-4/h5-11,21H,1-4H3/b20-11+
InChIKeyXCQRHIQGSSAUGF-RGVLZGJSSA-N
MW378.34 g/mol
LogP5.92
Rot. Bonds3

About 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol

2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol (PubChem CID 137247228) has the molecular formula C18H20BrNOS and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
PubChem CID137247228
Molecular FormulaC18H20BrNOS
Molecular Weight378.34 g/mol
Exact Mass377.04
IUPAC Name2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
SMILESCSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C18H20BrNOS/c1-18(2,3)13-9-12(17(21)14(19)10-13)11-20-15-7-5-6-8-16(15)22-4/h5-11,21H,1-4H3/b20-11+
InChIKeyXCQRHIQGSSAUGF-RGVLZGJSSA-N
XLogP5.92
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2,6-bis[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 136797753
2-[(2-methylsulfanylphenyl)iminomethyl]phenol;titanium(3+);trichloride
CID 175288392
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;2,4-ditert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol;1-(3-hydroxynaphthalen-2-yl)sulfanylnaphthalen-2-ol
CID 158770069
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2-methoxy-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 135595546
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
4-bromo-2-[[2-[2-[(5-bromo-3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]-6-tert-butylphenol
CID 3095687

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The IUPAC name of 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol (CID 137247228) is 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol is CSc1ccccc1/N=C/c1cc(C(C)(C)C)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The InChIKey is XCQRHIQGSSAUGF-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20BrNOS/c1-18(2,3)13-9-12(17(21)14(19)10-13)11-20-15-7-5-6-8-16(15)22-4/h5-11,21H,1-4H3/b20-11+.
What are the key properties of 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol has a molecular weight of 378.34 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol is sourced from PubChem (CID 137247228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).