About 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane
2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane (PubChem CID 155381759) has the molecular formula C26H44OS
and a molecular weight of 404.70 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane.
Molecular Properties
| Compound Name | 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane |
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| PubChem CID | 155381759 |
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| Molecular Formula | C26H44OS |
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| Molecular Weight | 404.70 g/mol |
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| Exact Mass | 404.31 |
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| IUPAC Name | 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane |
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| SMILES | CC(C)(C)OCCCCCCC1CCC(S(C)(C)C2CCc3ccccc32)C1 |
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| InChI | InChI=1S/C26H44OS/c1-26(2,3)27-19-11-7-6-8-12-21-15-17-23(20-21)28(4,5)25-18-16-22-13-9-10-14-24(22)25/h9-10,13-14,21,23,25H,6-8,11-12,15-20H2,1-5H3 |
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| InChIKey | VSHMSSZBQMZPFV-UHFFFAOYSA-N |
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| XLogP | 7.67 |
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| TPSA | 9.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 404.70 |
| LogP ≤ 5 | 7.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
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 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane (CID 155381759) is 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane is CC(C)(C)OCCCCCCC1CCC(S(C)(C)C2CCc3ccccc32)C1.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane?
The InChIKey is VSHMSSZBQMZPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44OS/c1-26(2,3)27-19-11-7-6-8-12-21-15-17-23(20-21)28(4,5)25-18-16-22-13-9-10-14-24(22)25/h9-10,13-14,21,23,25H,6-8,11-12,15-20H2,1-5H3.
What are the key properties of 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane?
2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane has a molecular weight of 404.70 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-yl-dimethyl-[3-[6-[(2-methylpropan-2-yl)oxy]hexyl]cyclopentyl]-λ4-sulfane is sourced from PubChem (CID 155381759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).