methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate

C16H26O3SSi — CID 11674267

IUPACmethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3SSi/c1-16(2,3)21(5,6)19-14(15(17)18-4)12-20-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3
InChIKeyFPGINVWNXSCAIL-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.34
Rot. Bonds6

About methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate

methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate (PubChem CID 11674267) has the molecular formula C16H26O3SSi and a molecular weight of 326.53 g/mol. Its IUPAC name is methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
PubChem CID11674267
Molecular FormulaC16H26O3SSi
Molecular Weight326.53 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H26O3SSi/c1-16(2,3)21(5,6)19-14(15(17)18-4)12-20-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3
InChIKeyFPGINVWNXSCAIL-UHFFFAOYSA-N
XLogP4.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.34
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(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The IUPAC name of methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate (CID 11674267) is methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The canonical SMILES for methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate is COC(=O)C(CSc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
The InChIKey is FPGINVWNXSCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3SSi/c1-16(2,3)21(5,6)19-14(15(17)18-4)12-20-13-10-8-7-9-11-13/h7-11,14H,12H2,1-6H3.
What are the key properties of methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate?
methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate has a molecular weight of 326.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylpropanoate is sourced from PubChem (CID 11674267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).