S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate

C19H24O2SSi — CID 134950083

IUPACS-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate
SMILESCC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C19H24O2SSi/c1-19(21-23(2,3)4,16-11-7-5-8-12-16)15-18(20)22-17-13-9-6-10-14-17/h5-14H,15H2,1-4H3
InChIKeyLYLTWQKSBWYQAJ-UHFFFAOYSA-N
MW344.55 g/mol
LogP5.46
Rot. Bonds6

About S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate

S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate (PubChem CID 134950083) has the molecular formula C19H24O2SSi and a molecular weight of 344.55 g/mol. Its IUPAC name is S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate.

Molecular Properties

Compound NameS-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate
PubChem CID134950083
Molecular FormulaC19H24O2SSi
Molecular Weight344.55 g/mol
Exact Mass344.13
IUPAC NameS-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate
SMILESCC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccccc1
InChIInChI=1S/C19H24O2SSi/c1-19(21-23(2,3)4,16-11-7-5-8-12-16)15-18(20)22-17-13-9-6-10-14-17/h5-14H,15H2,1-4H3
InChIKeyLYLTWQKSBWYQAJ-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.55
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate?
The IUPAC name of S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate (CID 134950083) is S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate.
What is the SMILES notation for S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate?
The canonical SMILES for S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate is CC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccccc1.
What is the InChIKey of S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate?
The InChIKey is LYLTWQKSBWYQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2SSi/c1-19(21-23(2,3)4,16-11-7-5-8-12-16)15-18(20)22-17-13-9-6-10-14-17/h5-14H,15H2,1-4H3.
What are the key properties of S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate?
S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate has a molecular weight of 344.55 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-phenyl-3-trimethylsilyloxybutanethioate is sourced from PubChem (CID 134950083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).