[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate

C23H40O2SSi — CID 54180277

IUPAC[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate
SMILESCC[Si](CC)(CC)CSc1cc(C(C)(C)C)c(OC(C)=O)cc1C(C)(C)C
InChIInChI=1S/C23H40O2SSi/c1-11-27(12-2,13-3)16-26-21-15-18(22(5,6)7)20(25-17(4)24)14-19(21)23(8,9)10/h14-15H,11-13,16H2,1-10H3
InChIKeyPBHOIAOKWXPYBF-UHFFFAOYSA-N
MW408.72 g/mol
LogP7.35
Rot. Bonds7

About [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate

[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate (PubChem CID 54180277) has the molecular formula C23H40O2SSi and a molecular weight of 408.72 g/mol. Its IUPAC name is [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate
PubChem CID54180277
Molecular FormulaC23H40O2SSi
Molecular Weight408.72 g/mol
Exact Mass408.25
IUPAC Name[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate
SMILESCC[Si](CC)(CC)CSc1cc(C(C)(C)C)c(OC(C)=O)cc1C(C)(C)C
InChIInChI=1S/C23H40O2SSi/c1-11-27(12-2,13-3)16-26-21-15-18(22(5,6)7)20(25-17(4)24)14-19(21)23(8,9)10/h14-15H,11-13,16H2,1-10H3
InChIKeyPBHOIAOKWXPYBF-UHFFFAOYSA-N
XLogP7.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.72
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate 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 [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate?
The IUPAC name of [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate (CID 54180277) is [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate.
What is the SMILES notation for [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate?
The canonical SMILES for [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate is CC[Si](CC)(CC)CSc1cc(C(C)(C)C)c(OC(C)=O)cc1C(C)(C)C.
What is the InChIKey of [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate?
The InChIKey is PBHOIAOKWXPYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2SSi/c1-11-27(12-2,13-3)16-26-21-15-18(22(5,6)7)20(25-17(4)24)14-19(21)23(8,9)10/h14-15H,11-13,16H2,1-10H3.
What are the key properties of [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate?
[2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate has a molecular weight of 408.72 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-ditert-butyl-4-(triethylsilylmethylsulfanyl)phenyl] acetate is sourced from PubChem (CID 54180277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).