S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate

C27H31FO2SSi — CID 169204240

IUPACS-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H31FO2SSi/c1-21(29)31-20-23(22-15-17-24(28)18-16-22)19-30-32(27(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23H,19-20H2,1-4H3
InChIKeyYILHXRVSIBZQLY-UHFFFAOYSA-N
MW466.69 g/mol
LogP5.77
Rot. Bonds8

About S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate

S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate (PubChem CID 169204240) has the molecular formula C27H31FO2SSi and a molecular weight of 466.69 g/mol. Its IUPAC name is S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate
PubChem CID169204240
Molecular FormulaC27H31FO2SSi
Molecular Weight466.69 g/mol
Exact Mass466.18
IUPAC NameS-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate
SMILESCC(=O)SCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H31FO2SSi/c1-21(29)31-20-23(22-15-17-24(28)18-16-22)19-30-32(27(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23H,19-20H2,1-4H3
InChIKeyYILHXRVSIBZQLY-UHFFFAOYSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate?
The IUPAC name of S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate (CID 169204240) is S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate.
What is the SMILES notation for S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate?
The canonical SMILES for S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate is CC(=O)SCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate?
The InChIKey is YILHXRVSIBZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO2SSi/c1-21(29)31-20-23(22-15-17-24(28)18-16-22)19-30-32(27(2,3)4,25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5-18,23H,19-20H2,1-4H3.
What are the key properties of S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate?
S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate has a molecular weight of 466.69 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[tert-butyl(diphenyl)silyl]oxy-2-(4-fluorophenyl)propyl] ethanethioate is sourced from PubChem (CID 169204240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).