2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile

C12H16FNOSSi — CID 11391564

IUPAC2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile
SMILESCSc1ccc(C(C#N)O[Si](C)(C)C)cc1F
InChIInChI=1S/C12H16FNOSSi/c1-16-12-6-5-9(7-10(12)13)11(8-14)15-17(2,3)4/h5-7,11H,1-4H3
InChIKeyFIMZEQFFLMTWMJ-UHFFFAOYSA-N
MW269.42 g/mol
LogP3.96
Rot. Bonds4

About 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile

2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile (PubChem CID 11391564) has the molecular formula C12H16FNOSSi and a molecular weight of 269.42 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile
PubChem CID11391564
Molecular FormulaC12H16FNOSSi
Molecular Weight269.42 g/mol
Exact Mass269.07
IUPAC Name2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile
SMILESCSc1ccc(C(C#N)O[Si](C)(C)C)cc1F
InChIInChI=1S/C12H16FNOSSi/c1-16-12-6-5-9(7-10(12)13)11(8-14)15-17(2,3)4/h5-7,11H,1-4H3
InChIKeyFIMZEQFFLMTWMJ-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile?
The IUPAC name of 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile (CID 11391564) is 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile?
The canonical SMILES for 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile is CSc1ccc(C(C#N)O[Si](C)(C)C)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile?
The InChIKey is FIMZEQFFLMTWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOSSi/c1-16-12-6-5-9(7-10(12)13)11(8-14)15-17(2,3)4/h5-7,11H,1-4H3.
What are the key properties of 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile?
2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile has a molecular weight of 269.42 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylsulfanylphenyl)-2-trimethylsilyloxyacetonitrile is sourced from PubChem (CID 11391564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).