About [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane
[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane (PubChem CID 146602768) has the molecular formula C23H50O4S2
and a molecular weight of 454.78 g/mol. Its IUPAC name is [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane.
Molecular Properties
| Compound Name | [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane |
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| PubChem CID | 146602768 |
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| Molecular Formula | C23H50O4S2 |
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| Molecular Weight | 454.78 g/mol |
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| Exact Mass | 454.32 |
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| IUPAC Name | [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane |
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| SMILES | CCOCOCCCS(C)(C)C(C)(C)CC(C)(C)S(C)(C)CCCOCC1CO1 |
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| InChI | InChI=1S/C23H50O4S2/c1-10-24-20-26-14-12-16-29(8,9)23(4,5)19-22(2,3)28(6,7)15-11-13-25-17-21-18-27-21/h21H,10-20H2,1-9H3 |
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| InChIKey | QVKJJGSTFHKQPW-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 40.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 17 |
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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 | 454.78 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane?
The IUPAC name of [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane (CID 146602768) is [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane.
What is the SMILES notation for [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane?
The canonical SMILES for [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane is CCOCOCCCS(C)(C)C(C)(C)CC(C)(C)S(C)(C)CCCOCC1CO1.
What is the InChIKey of [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane?
The InChIKey is QVKJJGSTFHKQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O4S2/c1-10-24-20-26-14-12-16-29(8,9)23(4,5)19-22(2,3)28(6,7)15-11-13-25-17-21-18-27-21/h21H,10-20H2,1-9H3.
What are the key properties of [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane?
[4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane has a molecular weight of 454.78 g/mol, XLogP of 5.27, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[dimethyl-[3-(oxiran-2-ylmethoxy)propyl]-λ4-sulfanyl]-2,4-dimethylpentan-2-yl]-[3-(ethoxymethoxy)propyl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 146602768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).