S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate

C31H37NO2SSi — CID 177454426

IUPACS-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate
SMILESCCC(C#N)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(=O)Sc1ccccc1
InChIInChI=1S/C31H37NO2SSi/c1-5-31(25-32,22-21-29(33)35-26-15-9-6-10-16-26)23-24-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20H,5,21-24H2,1-4H3
InChIKeyWTYOPGKOPNJHRX-UHFFFAOYSA-N
MW515.80 g/mol
LogP6.97
Rot. Bonds11

About S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate

S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate (PubChem CID 177454426) has the molecular formula C31H37NO2SSi and a molecular weight of 515.80 g/mol. Its IUPAC name is S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate.

Molecular Properties

Compound NameS-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate
PubChem CID177454426
Molecular FormulaC31H37NO2SSi
Molecular Weight515.80 g/mol
Exact Mass515.23
IUPAC NameS-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate
SMILESCCC(C#N)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(=O)Sc1ccccc1
InChIInChI=1S/C31H37NO2SSi/c1-5-31(25-32,22-21-29(33)35-26-15-9-6-10-16-26)23-24-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20H,5,21-24H2,1-4H3
InChIKeyWTYOPGKOPNJHRX-UHFFFAOYSA-N
XLogP6.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.80
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate?
The IUPAC name of S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate (CID 177454426) is S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate.
What is the SMILES notation for S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate?
The canonical SMILES for S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate is CCC(C#N)(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate?
The InChIKey is WTYOPGKOPNJHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO2SSi/c1-5-31(25-32,22-21-29(33)35-26-15-9-6-10-16-26)23-24-34-36(30(2,3)4,27-17-11-7-12-18-27)28-19-13-8-14-20-28/h6-20H,5,21-24H2,1-4H3.
What are the key properties of S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate?
S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate has a molecular weight of 515.80 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 6-[tert-butyl(diphenyl)silyl]oxy-4-cyano-4-ethylhexanethioate is sourced from PubChem (CID 177454426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).