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

C13H16OSSi — CID 15786869

IUPACS-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H16OSSi/c1-11(14)15-13-7-5-12(6-8-13)9-10-16(2,3)4/h5-8H,1-4H3
InChIKeyDUIFYWOVCREUNY-UHFFFAOYSA-N
MW248.42 g/mol
LogP3.55
Rot. Bonds1

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

S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate (PubChem CID 15786869) has the molecular formula C13H16OSSi and a molecular weight of 248.42 g/mol. Its IUPAC name is S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate
PubChem CID15786869
Molecular FormulaC13H16OSSi
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC NameS-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#C[Si](C)(C)C)cc1
InChIInChI=1S/C13H16OSSi/c1-11(14)15-13-7-5-12(6-8-13)9-10-16(2,3)4/h5-8H,1-4H3
InChIKeyDUIFYWOVCREUNY-UHFFFAOYSA-N
XLogP3.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 53.55
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] ethanethioate?
The IUPAC name of S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate (CID 15786869) is S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate.
What is the SMILES notation for S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate?
The canonical SMILES for S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate is CC(=O)Sc1ccc(C#C[Si](C)(C)C)cc1.
What is the InChIKey of S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate?
The InChIKey is DUIFYWOVCREUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OSSi/c1-11(14)15-13-7-5-12(6-8-13)9-10-16(2,3)4/h5-8H,1-4H3.
What are the key properties of S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate?
S-[4-(2-trimethylsilylethynyl)phenyl] ethanethioate has a molecular weight of 248.42 g/mol, XLogP of 3.55, 1 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] ethanethioate is sourced from PubChem (CID 15786869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).