3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid

C16H40O5SSi4 — CID 178068196

IUPAC3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid
SMILESCC(C)(CC(=O)O)SCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C16H40O5SSi4/c1-16(2,14-15(17)18)22-12-13-26(19-23(3,4)5,20-24(6,7)8)21-25(9,10)11/h12-14H2,1-11H3,(H,17,18)
InChIKeyPTZOPTCBXKXSJL-UHFFFAOYSA-N
MW456.90 g/mol
LogP5.47
Rot. Bonds12

About 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid

3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid (PubChem CID 178068196) has the molecular formula C16H40O5SSi4 and a molecular weight of 456.90 g/mol. Its IUPAC name is 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid
PubChem CID178068196
Molecular FormulaC16H40O5SSi4
Molecular Weight456.90 g/mol
Exact Mass456.17
IUPAC Name3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid
SMILESCC(C)(CC(=O)O)SCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C16H40O5SSi4/c1-16(2,14-15(17)18)22-12-13-26(19-23(3,4)5,20-24(6,7)8)21-25(9,10)11/h12-14H2,1-11H3,(H,17,18)
InChIKeyPTZOPTCBXKXSJL-UHFFFAOYSA-N
XLogP5.47
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid (CID 178068196) is 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid is CC(C)(CC(=O)O)SCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid?
The InChIKey is PTZOPTCBXKXSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H40O5SSi4/c1-16(2,14-15(17)18)22-12-13-26(19-23(3,4)5,20-24(6,7)8)21-25(9,10)11/h12-14H2,1-11H3,(H,17,18).
What are the key properties of 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid?
3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid has a molecular weight of 456.90 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-tris(trimethylsilyloxy)silylethylsulfanyl]butanoic acid is sourced from PubChem (CID 178068196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).