About [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 169017261) has the molecular formula C34H35O3S+
and a molecular weight of 523.72 g/mol. Its IUPAC name is [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium |
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| PubChem CID | 169017261 |
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| Molecular Formula | C34H35O3S+ |
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| Molecular Weight | 523.72 g/mol |
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| Exact Mass | 523.23 |
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| IUPAC Name | [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium |
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| SMILES | Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C1Cc2ccccc2C1 |
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| InChI | InChI=1S/C34H35O3S/c1-24-19-31(38(29-15-7-5-8-16-29)30-17-9-6-10-18-30)20-25(2)33(24)36-23-32(35)37-34(3,4)28-21-26-13-11-12-14-27(26)22-28/h5-20,28H,21-23H2,1-4H3/q+1 |
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| InChIKey | YPPUWECRWHEALD-UHFFFAOYSA-N |
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| XLogP | 7.51 |
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| TPSA | 35.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.72 |
| LogP ≤ 5 | 7.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 169017261) is [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC(C)(C)C1Cc2ccccc2C1.
What is the InChIKey of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is YPPUWECRWHEALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35O3S/c1-24-19-31(38(29-15-7-5-8-16-29)30-17-9-6-10-18-30)20-25(2)33(24)36-23-32(35)37-34(3,4)28-21-26-13-11-12-14-27(26)22-28/h5-20,28H,21-23H2,1-4H3/q+1.
What are the key properties of [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 523.72 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).