S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate

C23H26O2SSi — CID 134950084

IUPACS-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate
SMILESCC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C23H26O2SSi/c1-23(25-27(2,3)4,17-22(24)26-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h5-16H,17H2,1-4H3
InChIKeyWVTHSIXKOUCTKI-UHFFFAOYSA-N
MW394.61 g/mol
LogP6.62
Rot. Bonds6

About S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate

S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate (PubChem CID 134950084) has the molecular formula C23H26O2SSi and a molecular weight of 394.61 g/mol. Its IUPAC name is S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate.

Molecular Properties

Compound NameS-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate
PubChem CID134950084
Molecular FormulaC23H26O2SSi
Molecular Weight394.61 g/mol
Exact Mass394.14
IUPAC NameS-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate
SMILESCC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccc2ccccc2c1
InChIInChI=1S/C23H26O2SSi/c1-23(25-27(2,3)4,17-22(24)26-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h5-16H,17H2,1-4H3
InChIKeyWVTHSIXKOUCTKI-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.62
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-naphthalen-2-yl-3-trimethylsilyloxybutanethioate?
The IUPAC name of S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate (CID 134950084) is S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate.
What is the SMILES notation for S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate?
The canonical SMILES for S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate is CC(CC(=O)Sc1ccccc1)(O[Si](C)(C)C)c1ccc2ccccc2c1.
What is the InChIKey of S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate?
The InChIKey is WVTHSIXKOUCTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2SSi/c1-23(25-27(2,3)4,17-22(24)26-21-12-6-5-7-13-21)20-15-14-18-10-8-9-11-19(18)16-20/h5-16H,17H2,1-4H3.
What are the key properties of S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate?
S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate has a molecular weight of 394.61 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-naphthalen-2-yl-3-trimethylsilyloxybutanethioate is sourced from PubChem (CID 134950084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).