S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate

C14H18OSSi — CID 10659177

IUPACS-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H18OSSi/c1-12(15)16-11-14-7-5-13(6-8-14)9-10-17(2,3)4/h5-8H,11H2,1-4H3
InChIKeySSZWDJLZJDCAKP-UHFFFAOYSA-N
MW262.45 g/mol
LogP3.70
Rot. Bonds2

About S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate

S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate (PubChem CID 10659177) has the molecular formula C14H18OSSi and a molecular weight of 262.45 g/mol. Its IUPAC name is S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
PubChem CID10659177
Molecular FormulaC14H18OSSi
Molecular Weight262.45 g/mol
Exact Mass262.08
IUPAC NameS-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate
SMILESCC(=O)SCc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C14H18OSSi/c1-12(15)16-11-14-7-5-13(6-8-14)9-10-17(2,3)4/h5-8H,11H2,1-4H3
InChIKeySSZWDJLZJDCAKP-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate?
The IUPAC name of S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate (CID 10659177) is S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate is CC(=O)SCc1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate?
The InChIKey is SSZWDJLZJDCAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OSSi/c1-12(15)16-11-14-7-5-13(6-8-14)9-10-17(2,3)4/h5-8H,11H2,1-4H3.
What are the key properties of S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate?
S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate has a molecular weight of 262.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-(2-trimethylsilylethynyl)phenyl]methyl] ethanethioate is sourced from PubChem (CID 10659177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).