1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium

C23H27F6O3S+ — CID 140916002

About 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium

1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium (PubChem CID 140916002) has the molecular formula C23H27F6O3S+ and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium.

Molecular Properties

• Compound Name: 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium
• PubChem CID: 140916002
• Molecular Formula: C23H27F6O3S+
• Molecular Weight: 497.52 g/mol
• Exact Mass: 497.16
• IUPAC Name: 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium
• SMILES: COC(OC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F)C(C)C
• InChI: InChI=1S/C23H27F6O3S/c1-15(2)20(30-3)32-21(22(24,25)26,23(27,28)29)14-31-18-10-11-19(33-12-6-7-13-33)17-9-5-4-8-16(17)18/h4-5,8-11,15,20H,6-7,12-14H2,1-3H3/q+1
• InChIKey: RZJSOKQZJKDKSI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.52
LogP ≤ 5	6.50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?

The IUPAC name of 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium (CID 140916002) is 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium.

What is the SMILES notation for 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?

The canonical SMILES for 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium is COC(OC(COc1ccc([S+]2CCCC2)c2ccccc12)(C(F)(F)F)C(F)(F)F)C(C)C.

What is the InChIKey of 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?

The InChIKey is RZJSOKQZJKDKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6O3S/c1-15(2)20(30-3)32-21(22(24,25)26,23(27,28)29)14-31-18-10-11-19(33-12-6-7-13-33)17-9-5-4-8-16(17)18/h4-5,8-11,15,20H,6-7,12-14H2,1-3H3/q+1.

What are the key properties of 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium?

1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium has a molecular weight of 497.52 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3,3,3-trifluoro-2-(1-methoxy-2-methylpropoxy)-2-(trifluoromethyl)propoxy]naphthalen-1-yl]thiolan-1-ium is sourced from PubChem (CID 140916002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).