methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate

C13H20O2SSi — CID 135006100

IUPACmethyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccccc1[Si](C)(C)C
InChIInChI=1S/C13H20O2SSi/c1-15-13(14)9-10-16-11-7-5-6-8-12(11)17(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyOMWOFBVKOMCEDI-UHFFFAOYSA-N
MW268.45 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate

methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate (PubChem CID 135006100) has the molecular formula C13H20O2SSi and a molecular weight of 268.45 g/mol. Its IUPAC name is methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
PubChem CID135006100
Molecular FormulaC13H20O2SSi
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Namemethyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate
SMILESCOC(=O)CCSc1ccccc1[Si](C)(C)C
InChIInChI=1S/C13H20O2SSi/c1-15-13(14)9-10-16-11-7-5-6-8-12(11)17(2,3)4/h5-8H,9-10H2,1-4H3
InChIKeyOMWOFBVKOMCEDI-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 52.89
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 3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate (CID 135006100) is methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate is COC(=O)CCSc1ccccc1[Si](C)(C)C.
What is the InChIKey of methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate?
The InChIKey is OMWOFBVKOMCEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2SSi/c1-15-13(14)9-10-16-11-7-5-6-8-12(11)17(2,3)4/h5-8H,9-10H2,1-4H3.
What are the key properties of methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate?
methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate has a molecular weight of 268.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-trimethylsilylphenyl)sulfanylpropanoate is sourced from PubChem (CID 135006100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).