About 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane
1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane (PubChem CID 23516618) has the molecular formula C20H42O2S6
and a molecular weight of 506.96 g/mol. Its IUPAC name is 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane.
Molecular Properties
| Compound Name | 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane |
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| PubChem CID | 23516618 |
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| Molecular Formula | C20H42O2S6 |
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| Molecular Weight | 506.96 g/mol |
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| Exact Mass | 506.15 |
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| IUPAC Name | 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane |
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| SMILES | CSCCCSCCCSCCOCCOCCSCCCSCCCSC |
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| InChI | InChI=1S/C20H42O2S6/c1-23-11-3-13-25-15-5-17-27-19-9-21-7-8-22-10-20-28-18-6-16-26-14-4-12-24-2/h3-20H2,1-2H3 |
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| InChIKey | GJLCMLAULMEKHH-UHFFFAOYSA-N |
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| XLogP | 6.24 |
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| TPSA | 18.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 25 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.96 |
| LogP ≤ 5 | 6.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane?
The IUPAC name of 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane (CID 23516618) is 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane.
What is the SMILES notation for 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane?
The canonical SMILES for 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane is CSCCCSCCCSCCOCCOCCSCCCSCCCSC.
What is the InChIKey of 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane?
The InChIKey is GJLCMLAULMEKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2S6/c1-23-11-3-13-25-15-5-17-27-19-9-21-7-8-22-10-20-28-18-6-16-26-14-4-12-24-2/h3-20H2,1-2H3.
What are the key properties of 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane?
1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane has a molecular weight of 506.96 g/mol, XLogP of 6.24, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-[3-[2-[2-[2-[3-(3-methylsulfanylpropylsulfanyl)propylsulfanyl]ethoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propane is sourced from PubChem (CID 23516618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).