S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate

C23H24OSSi — CID 101497381

IUPACS-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2c(C)cc(C#C[Si](C)(C)C)cc2C)cc1
InChIInChI=1S/C23H24OSSi/c1-17-15-21(13-14-26(4,5)6)16-18(2)23(17)12-9-20-7-10-22(11-8-20)25-19(3)24/h7-8,10-11,15-16H,1-6H3
InChIKeyYWYKFRDSLLCIFU-UHFFFAOYSA-N
MW376.60 g/mol
LogP5.57
Rot. Bonds1

About S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate (PubChem CID 101497381) has the molecular formula C23H24OSSi and a molecular weight of 376.60 g/mol. Its IUPAC name is S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate
PubChem CID101497381
Molecular FormulaC23H24OSSi
Molecular Weight376.60 g/mol
Exact Mass376.13
IUPAC NameS-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate
SMILESCC(=O)Sc1ccc(C#Cc2c(C)cc(C#C[Si](C)(C)C)cc2C)cc1
InChIInChI=1S/C23H24OSSi/c1-17-15-21(13-14-26(4,5)6)16-18(2)23(17)12-9-20-7-10-22(11-8-20)25-19(3)24/h7-8,10-11,15-16H,1-6H3
InChIKeyYWYKFRDSLLCIFU-UHFFFAOYSA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.60
LogP ≤ 55.57
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-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate (CID 101497381) is S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate is CC(=O)Sc1ccc(C#Cc2c(C)cc(C#C[Si](C)(C)C)cc2C)cc1.
What is the InChIKey of S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is YWYKFRDSLLCIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24OSSi/c1-17-15-21(13-14-26(4,5)6)16-18(2)23(17)12-9-20-7-10-22(11-8-20)25-19(3)24/h7-8,10-11,15-16H,1-6H3.
What are the key properties of S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 376.60 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[2,6-dimethyl-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 101497381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).