methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate

C22H30O3SSi — CID 57453774

IUPACmethyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H30O3SSi/c1-22(2,3)27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)25-20(16-17-26-5)21(23)24-4/h6-15,20H,16-17H2,1-5H3
InChIKeyQTMAZXMKPJVKAB-UHFFFAOYSA-N
MW402.63 g/mol
LogP3.86
Rot. Bonds8

About methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate

methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate (PubChem CID 57453774) has the molecular formula C22H30O3SSi and a molecular weight of 402.63 g/mol. Its IUPAC name is methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate
PubChem CID57453774
Molecular FormulaC22H30O3SSi
Molecular Weight402.63 g/mol
Exact Mass402.17
IUPAC Namemethyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H30O3SSi/c1-22(2,3)27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)25-20(16-17-26-5)21(23)24-4/h6-15,20H,16-17H2,1-5H3
InChIKeyQTMAZXMKPJVKAB-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate (CID 57453774) is methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate is COC(=O)C(CCSC)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate?
The InChIKey is QTMAZXMKPJVKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3SSi/c1-22(2,3)27(18-12-8-6-9-13-18,19-14-10-7-11-15-19)25-20(16-17-26-5)21(23)24-4/h6-15,20H,16-17H2,1-5H3.
What are the key properties of methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate?
methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate has a molecular weight of 402.63 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl(diphenyl)silyl]oxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 57453774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).