5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

C29H27Br2NO3S2 — CID 161031207

IUPAC5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)cc1.CSc1ccc(Oc2ccc(Br)cc2C=O)cc1
InChIInChI=1S/C15H16BrNOS.C14H11BrO2S/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13;1-18-13-5-3-12(4-6-13)17-14-7-2-11(15)8-10(14)9-16/h3-9,17H,10H2,1-2H3;2-9H,1H3
InChIKeyTZQHKXYACYWJBN-UHFFFAOYSA-N
MW661.48 g/mol
LogP9.46
Rot. Bonds9

About 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine

5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (PubChem CID 161031207) has the molecular formula C29H27Br2NO3S2 and a molecular weight of 661.48 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
PubChem CID161031207
Molecular FormulaC29H27Br2NO3S2
Molecular Weight661.48 g/mol
Exact Mass658.98
IUPAC Name5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1Oc1ccc(SC)cc1.CSc1ccc(Oc2ccc(Br)cc2C=O)cc1
InChIInChI=1S/C15H16BrNOS.C14H11BrO2S/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13;1-18-13-5-3-12(4-6-13)17-14-7-2-11(15)8-10(14)9-16/h3-9,17H,10H2,1-2H3;2-9H,1H3
InChIKeyTZQHKXYACYWJBN-UHFFFAOYSA-N
XLogP9.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.48
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588
1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 23378657
4-bromo-2-(methylaminomethyl)benzaldehyde
CID 178141211
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
1-[5-bromo-2-[4-methylsulfanyl-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 23378651
1-[5-bromo-2-(3-fluorophenoxy)phenyl]-N-methylmethanamine
CID 114061865
1-[2-(3,4-dichlorophenoxy)-5-methylsulfanylphenyl]-N-methylmethanamine
CID 10131454
1-[3-chloro-4-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 81155007
5-bromo-2-(3-methoxyphenoxy)benzaldehyde
CID 114061306
1-[4-(2,4-dibromophenoxy)phenyl]-N-methylmethanamine
CID 64720895
1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 157410696
1-[5-bromo-2-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 114061875

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine (CID 161031207) is 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1Oc1ccc(SC)cc1.CSc1ccc(Oc2ccc(Br)cc2C=O)cc1.
What is the InChIKey of 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
The InChIKey is TZQHKXYACYWJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS.C14H11BrO2S/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13;1-18-13-5-3-12(4-6-13)17-14-7-2-11(15)8-10(14)9-16/h3-9,17H,10H2,1-2H3;2-9H,1H3.
What are the key properties of 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine?
5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine has a molecular weight of 661.48 g/mol, XLogP of 9.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfanylphenoxy)benzaldehyde;1-[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 161031207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).