About (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane
(5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane (PubChem CID 142816028) has the molecular formula C27H25F3O3S
and a molecular weight of 486.56 g/mol. Its IUPAC name is (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane.
Molecular Properties
| Compound Name | (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane |
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| PubChem CID | 142816028 |
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| Molecular Formula | C27H25F3O3S |
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| Molecular Weight | 486.56 g/mol |
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| Exact Mass | 486.15 |
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| IUPAC Name | (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane |
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| SMILES | Cc1cc(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC1OC12OC2C |
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| InChI | InChI=1S/C27H25F3O3S/c1-17-15-23(11-12-24(17)31-16-25-26(33-25)18(2)32-26)34-14-13-19-3-5-20(6-4-19)21-7-9-22(10-8-21)27(28,29)30/h3-12,15,18,25H,13-14,16H2,1-2H3 |
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| InChIKey | YYQGQMVTBKAGAC-UHFFFAOYSA-N |
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| XLogP | 6.91 |
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| TPSA | 34.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.56 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane?
The IUPAC name of (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane (CID 142816028) is (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane.
What is the SMILES notation for (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane?
The canonical SMILES for (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane is Cc1cc(SCCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC1OC12OC2C.
What is the InChIKey of (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane?
The InChIKey is YYQGQMVTBKAGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3S/c1-17-15-23(11-12-24(17)31-16-25-26(33-25)18(2)32-26)34-14-13-19-3-5-20(6-4-19)21-7-9-22(10-8-21)27(28,29)30/h3-12,15,18,25H,13-14,16H2,1-2H3.
What are the key properties of (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane?
(5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane has a molecular weight of 486.56 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-2-[[2-methyl-4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]methyl]-1,4-dioxaspiro[2.2]pentane is sourced from PubChem (CID 142816028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).