About (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine
(E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine (PubChem CID 156568456) has the molecular formula C29H31F2NS
and a molecular weight of 463.64 g/mol. Its IUPAC name is (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine.
Molecular Properties
| Compound Name | (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine |
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| PubChem CID | 156568456 |
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| Molecular Formula | C29H31F2NS |
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| Molecular Weight | 463.64 g/mol |
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| Exact Mass | 463.21 |
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| IUPAC Name | (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine |
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| SMILES | CCC/C(C)=C(Cc1ccc(SC)c(F)c1)/C(=N\C)c1ccc(F)c(-c2cccc(C)c2)c1 |
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| InChI | InChI=1S/C29H31F2NS/c1-6-8-20(3)24(16-21-11-14-28(33-5)27(31)17-21)29(32-4)23-12-13-26(30)25(18-23)22-10-7-9-19(2)15-22/h7,9-15,17-18H,6,8,16H2,1-5H3/b24-20+,32-29- |
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| InChIKey | FZSYJWSIYZUTSV-WOPNMREZSA-N |
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| XLogP | 8.44 |
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| TPSA | 12.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 463.64 |
| LogP ≤ 5 | 8.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine?
The IUPAC name of (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine (CID 156568456) is (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine.
What is the SMILES notation for (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine?
The canonical SMILES for (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine is CCC/C(C)=C(Cc1ccc(SC)c(F)c1)/C(=N\C)c1ccc(F)c(-c2cccc(C)c2)c1.
What is the InChIKey of (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine?
The InChIKey is FZSYJWSIYZUTSV-WOPNMREZSA-N. The full InChI is InChI=1S/C29H31F2NS/c1-6-8-20(3)24(16-21-11-14-28(33-5)27(31)17-21)29(32-4)23-12-13-26(30)25(18-23)22-10-7-9-19(2)15-22/h7,9-15,17-18H,6,8,16H2,1-5H3/b24-20+,32-29-.
What are the key properties of (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine?
(E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine has a molecular weight of 463.64 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-fluoro-3-(3-methylphenyl)phenyl]-2-[(3-fluoro-4-methylsulfanylphenyl)methyl]-N,3-dimethylhex-2-en-1-imine is sourced from PubChem (CID 156568456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).