About (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (PubChem CID 5379882) has the molecular formula C26H22O2S2
and a molecular weight of 430.59 g/mol. Its IUPAC name is (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one |
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| PubChem CID | 5379882 |
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| Molecular Formula | C26H22O2S2 |
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| Molecular Weight | 430.59 g/mol |
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| Exact Mass | 430.11 |
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| IUPAC Name | (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one |
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| SMILES | CSc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(SC)cc3)c2)cc1 |
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| InChI | InChI=1S/C26H22O2S2/c1-29-23-12-6-19(7-13-23)10-16-25(27)21-4-3-5-22(18-21)26(28)17-11-20-8-14-24(30-2)15-9-20/h3-18H,1-2H3/b16-10+,17-11+ |
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| InChIKey | YHJBAASFVOGSNG-OTYYAQKOSA-N |
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| XLogP | 6.92 |
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| TPSA | 34.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 430.59 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one (CID 5379882) is (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is CSc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(SC)cc3)c2)cc1.
What is the InChIKey of (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
The InChIKey is YHJBAASFVOGSNG-OTYYAQKOSA-N. The full InChI is InChI=1S/C26H22O2S2/c1-29-23-12-6-19(7-13-23)10-16-25(27)21-4-3-5-22(18-21)26(28)17-11-20-8-14-24(30-2)15-9-20/h3-18H,1-2H3/b16-10+,17-11+.
What are the key properties of (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one?
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one has a molecular weight of 430.59 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 5379882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).