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

C19H20OSSi — CID 102272459

IUPACS-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C19H20OSSi/c1-15(20)21-19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-22(2,3)4/h5-12H,1-4H3
InChIKeyMMLKUDXZIGHEGS-UHFFFAOYSA-N
MW324.52 g/mol
LogP5.22
Rot. Bonds2

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

S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate (PubChem CID 102272459) has the molecular formula C19H20OSSi and a molecular weight of 324.52 g/mol. Its IUPAC name is S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate
PubChem CID102272459
Molecular FormulaC19H20OSSi
Molecular Weight324.52 g/mol
Exact Mass324.10
IUPAC NameS-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(-c2ccc(C#C[Si](C)(C)C)cc2)cc1
InChIInChI=1S/C19H20OSSi/c1-15(20)21-19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-22(2,3)4/h5-12H,1-4H3
InChIKeyMMLKUDXZIGHEGS-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.52
LogP ≤ 55.22
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-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate (CID 102272459) is S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate is CC(=O)Sc1ccc(-c2ccc(C#C[Si](C)(C)C)cc2)cc1.
What is the InChIKey of S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate?
The InChIKey is MMLKUDXZIGHEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OSSi/c1-15(20)21-19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-14-22(2,3)4/h5-12H,1-4H3.
What are the key properties of S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate?
S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate has a molecular weight of 324.52 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-(2-trimethylsilylethynyl)phenyl]phenyl] ethanethioate is sourced from PubChem (CID 102272459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).