About (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
(E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (PubChem CID 52946841) has the molecular formula C24H21Cl2NOS
and a molecular weight of 442.41 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
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| PubChem CID | 52946841 |
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| Molecular Formula | C24H21Cl2NOS |
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| Molecular Weight | 442.41 g/mol |
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| Exact Mass | 441.07 |
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| IUPAC Name | (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one |
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| SMILES | CN(C)c1ccc(/C=C(/SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)cc1 |
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| InChI | InChI=1S/C24H21Cl2NOS/c1-27(2)21-13-7-17(8-14-21)15-23(24(28)18-9-11-20(25)12-10-18)29-16-19-5-3-4-6-22(19)26/h3-15H,16H2,1-2H3/b23-15+ |
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| InChIKey | CVOPHLBNMXKQIZ-HZHRSRAPSA-N |
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| XLogP | 7.22 |
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| TPSA | 20.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.41 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one (CID 52946841) is (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is CN(C)c1ccc(/C=C(/SCc2ccccc2Cl)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
The InChIKey is CVOPHLBNMXKQIZ-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H21Cl2NOS/c1-27(2)21-13-7-17(8-14-21)15-23(24(28)18-9-11-20(25)12-10-18)29-16-19-5-3-4-6-22(19)26/h3-15H,16H2,1-2H3/b23-15+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one has a molecular weight of 442.41 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52946841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).