[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate

C26H28FNOSSi — CID 58102119

IUPAC[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate
SMILESCC(C)(C)[Si](OCCC(SC#N)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28FNOSSi/c1-26(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)29-19-18-25(30-20-28)21-14-16-22(27)17-15-21/h4-17,25H,18-19H2,1-3H3
InChIKeyPMCARBBHUDZBAQ-UHFFFAOYSA-N
MW449.67 g/mol
LogP6.05
Rot. Bonds8

About [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate

[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate (PubChem CID 58102119) has the molecular formula C26H28FNOSSi and a molecular weight of 449.67 g/mol. Its IUPAC name is [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate.

Molecular Properties

Compound Name[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate
PubChem CID58102119
Molecular FormulaC26H28FNOSSi
Molecular Weight449.67 g/mol
Exact Mass449.16
IUPAC Name[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate
SMILESCC(C)(C)[Si](OCCC(SC#N)c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28FNOSSi/c1-26(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)29-19-18-25(30-20-28)21-14-16-22(27)17-15-21/h4-17,25H,18-19H2,1-3H3
InChIKeyPMCARBBHUDZBAQ-UHFFFAOYSA-N
XLogP6.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.67
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate?
The IUPAC name of [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate (CID 58102119) is [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate.
What is the SMILES notation for [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate?
The canonical SMILES for [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate is CC(C)(C)[Si](OCCC(SC#N)c1ccc(F)cc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate?
The InChIKey is PMCARBBHUDZBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNOSSi/c1-26(2,3)31(23-10-6-4-7-11-23,24-12-8-5-9-13-24)29-19-18-25(30-20-28)21-14-16-22(27)17-15-21/h4-17,25H,18-19H2,1-3H3.
What are the key properties of [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate?
[3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate has a molecular weight of 449.67 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(diphenyl)silyl]oxy-1-(4-fluorophenyl)propyl] thiocyanate is sourced from PubChem (CID 58102119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).