methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate

C20H26O2SSi — CID 11210555

IUPACmethyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1[Si](C)(C)C)Cc1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-22-20(21)17(14-16-10-6-5-7-11-16)15-23-18-12-8-9-13-19(18)24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-/m1/s1
InChIKeyVNQCWNDLBRHCKR-QGZVFWFLSA-N
MW358.58 g/mol
LogP4.36
Rot. Bonds7

About methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate

methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate (PubChem CID 11210555) has the molecular formula C20H26O2SSi and a molecular weight of 358.58 g/mol. Its IUPAC name is methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate
PubChem CID11210555
Molecular FormulaC20H26O2SSi
Molecular Weight358.58 g/mol
Exact Mass358.14
IUPAC Namemethyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate
SMILESCOC(=O)[C@@H](CSc1ccccc1[Si](C)(C)C)Cc1ccccc1
InChIInChI=1S/C20H26O2SSi/c1-22-20(21)17(14-16-10-6-5-7-11-16)15-23-18-12-8-9-13-19(18)24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-/m1/s1
InChIKeyVNQCWNDLBRHCKR-QGZVFWFLSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate (CID 11210555) is methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate is COC(=O)[C@@H](CSc1ccccc1[Si](C)(C)C)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The InChIKey is VNQCWNDLBRHCKR-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26O2SSi/c1-22-20(21)17(14-16-10-6-5-7-11-16)15-23-18-12-8-9-13-19(18)24(2,3)4/h5-13,17H,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate?
methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate has a molecular weight of 358.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzyl-3-(2-trimethylsilylphenyl)sulfanylpropanoate is sourced from PubChem (CID 11210555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).