1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane

C22H30F3NO2SSi — CID 123806871

IUPAC1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane
SMILESCC(COc1ncc(C(F)(F)F)cc1SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30F3NO2SSi/c1-16(28-30(5,6)21(2,3)4)14-27-20-19(12-18(13-26-20)22(23,24)25)29-15-17-10-8-7-9-11-17/h7-13,16H,14-15H2,1-6H3
InChIKeyBOSPIFWHBSJVHR-UHFFFAOYSA-N
MW457.63 g/mol
LogP7.18
Rot. Bonds8

About 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane

1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane (PubChem CID 123806871) has the molecular formula C22H30F3NO2SSi and a molecular weight of 457.63 g/mol. Its IUPAC name is 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane
PubChem CID123806871
Molecular FormulaC22H30F3NO2SSi
Molecular Weight457.63 g/mol
Exact Mass457.17
IUPAC Name1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane
SMILESCC(COc1ncc(C(F)(F)F)cc1SCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H30F3NO2SSi/c1-16(28-30(5,6)21(2,3)4)14-27-20-19(12-18(13-26-20)22(23,24)25)29-15-17-10-8-7-9-11-17/h7-13,16H,14-15H2,1-6H3
InChIKeyBOSPIFWHBSJVHR-UHFFFAOYSA-N
XLogP7.18
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.63
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane?
The IUPAC name of 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane (CID 123806871) is 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane?
The canonical SMILES for 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane is CC(COc1ncc(C(F)(F)F)cc1SCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane?
The InChIKey is BOSPIFWHBSJVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3NO2SSi/c1-16(28-30(5,6)21(2,3)4)14-27-20-19(12-18(13-26-20)22(23,24)25)29-15-17-10-8-7-9-11-17/h7-13,16H,14-15H2,1-6H3.
What are the key properties of 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane?
1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane has a molecular weight of 457.63 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-benzylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yloxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 123806871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).