7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane

C26H30BrF3O3S2 — CID 146237096

IUPAC7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
SMILESCCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;
InChIKeyRKHVHDWBOGLOKF-WUBZALIBSA-N
MW591.56 g/mol
LogP9.42
Rot. Bonds9

About 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane

7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane (PubChem CID 146237096) has the molecular formula C26H30BrF3O3S2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane.

Molecular Properties

Compound Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
PubChem CID146237096
Molecular FormulaC26H30BrF3O3S2
Molecular Weight591.56 g/mol
Exact Mass590.08
IUPAC Name7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane
SMILESCCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O
InChIInChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;
InChIKeyRKHVHDWBOGLOKF-WUBZALIBSA-N
XLogP9.42
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.56
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-5-[[4,5-dimethyl-2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]phenoxy]methyl]-1-benzofuran
CID 139576520
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561507
dipotassium;2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-(trifluoromethyl)benzaldehyde;7-bromo-5-(bromomethyl)-1-benzofuran;7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;ethanol;hydride;2-hydroxy-4-methylbenzaldehyde;methane;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydrochloride
CID 159405498
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-6-phenylphenoxy]methyl]-1-benzofuran
CID 139576261
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-(trifluoromethyl)phenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561489
7-bromo-5-[[2-(2-methylsulfinylethenyl)-5-propan-2-ylphenoxy]methyl]-1-benzofuran
CID 175480091
(E)-2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4,5-dimethylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561607
ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-3-methylphenyl]acetate;hexane
CID 139561372
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-methylphenyl]-N-methyl-1-methylsulfanylethenesulfonamide
CID 139561590
2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-fluorophenyl]acetic acid
CID 175256545
2-[(7-bromo-1-benzofuran-5-yl)methoxy]-6-fluorobenzaldehyde
CID 139560643
lithium;dipotassium;2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-carbaldehyde;6-[(7-bromo-1-benzofuran-5-yl)methoxy]-5-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-1-benzofuran;7-bromo-5-(bromomethyl)-1-benzofuran;ethanol;ethyl 2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;ethyl 2-[6-[(7-bromo-1-benzofuran-5-yl)methoxy]-1-benzofuran-5-yl]acetate;hydride;6-hydroxy-1-benzofuran-5-carbaldehyde;methylsulfanyl(methylsulfinyl)methane;oxido formate;hydroxide;dihydrochloride
CID 167658234

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The IUPAC name of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane (CID 146237096) is 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane.
What is the SMILES notation for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The canonical SMILES for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane is CCCCCC.CS/C(=C\c1ccc(C(F)(F)F)cc1OCc1cc(Br)c2occc2c1)S(C)=O.
What is the InChIKey of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
The InChIKey is RKHVHDWBOGLOKF-WUBZALIBSA-N. The full InChI is InChI=1S/C20H16BrF3O3S2.C6H14/c1-28-18(29(2)25)9-13-3-4-15(20(22,23)24)10-17(13)27-11-12-7-14-5-6-26-19(14)16(21)8-12;1-3-5-6-4-2/h3-10H,11H2,1-2H3;3-6H2,1-2H3/b18-9+;.
What are the key properties of 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane?
7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane has a molecular weight of 591.56 g/mol, XLogP of 9.42, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[[2-[(E)-2-methylsulfanyl-2-methylsulfinylethenyl]-5-(trifluoromethyl)phenoxy]methyl]-1-benzofuran;hexane is sourced from PubChem (CID 146237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).