About 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole
8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole (PubChem CID 122437024) has the molecular formula C36H24S4
and a molecular weight of 584.86 g/mol. Its IUPAC name is 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole.
Molecular Properties
| Compound Name | 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole |
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| PubChem CID | 122437024 |
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| Molecular Formula | C36H24S4 |
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| Molecular Weight | 584.86 g/mol |
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| Exact Mass | 584.08 |
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| IUPAC Name | 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole |
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| SMILES | CSc1cc2cc3cc4sccc4cc3cc2cc1/C=C/c1cc2cc3cc4ccsc4cc3cc2cc1SC |
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| InChI | InChI=1S/C36H24S4/c1-37-33-17-29-15-31-19-35-23(5-7-39-35)11-27(31)13-25(29)9-21(33)3-4-22-10-26-14-28-12-24-6-8-40-36(24)20-32(28)16-30(26)18-34(22)38-2/h3-20H,1-2H3/b4-3+ |
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| InChIKey | RMEWNZYYEZKJNI-ONEGZZNKSA-N |
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| XLogP | 12.34 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.86 |
| LogP ≤ 5 | 12.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole?
The IUPAC name of 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole (CID 122437024) is 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole.
What is the SMILES notation for 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole?
The canonical SMILES for 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole is CSc1cc2cc3cc4sccc4cc3cc2cc1/C=C/c1cc2cc3cc4ccsc4cc3cc2cc1SC.
What is the InChIKey of 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole?
The InChIKey is RMEWNZYYEZKJNI-ONEGZZNKSA-N. The full InChI is InChI=1S/C36H24S4/c1-37-33-17-29-15-31-19-35-23(5-7-39-35)11-27(31)13-25(29)9-21(33)3-4-22-10-26-14-28-12-24-6-8-40-36(24)20-32(28)16-30(26)18-34(22)38-2/h3-20H,1-2H3/b4-3+.
What are the key properties of 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole?
8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole has a molecular weight of 584.86 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylsulfanyl-7-[(E)-2-(8-methylsulfanylnaphtho[3,2-f][1]benzothiol-7-yl)ethenyl]naphtho[2,3-f][1]benzothiole is sourced from PubChem (CID 122437024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).