ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate

C14H22O2SSi — CID 12024996

IUPACethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C14H22O2SSi/c1-5-16-14(15)10-11-17-12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyVYDDCXCRVPVJOR-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.28
Rot. Bonds6

About ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate

ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate (PubChem CID 12024996) has the molecular formula C14H22O2SSi and a molecular weight of 282.48 g/mol. Its IUPAC name is ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
PubChem CID12024996
Molecular FormulaC14H22O2SSi
Molecular Weight282.48 g/mol
Exact Mass282.11
IUPAC Nameethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate
SMILESCCOC(=O)CCSc1ccc([Si](C)(C)C)cc1
InChIInChI=1S/C14H22O2SSi/c1-5-16-14(15)10-11-17-12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3
InChIKeyVYDDCXCRVPVJOR-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.28
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 ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate?
The IUPAC name of ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate (CID 12024996) is ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate.
What is the SMILES notation for ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate?
The canonical SMILES for ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate is CCOC(=O)CCSc1ccc([Si](C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate?
The InChIKey is VYDDCXCRVPVJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2SSi/c1-5-16-14(15)10-11-17-12-6-8-13(9-7-12)18(2,3)4/h6-9H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate?
ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate has a molecular weight of 282.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-trimethylsilylphenyl)sulfanylpropanoate is sourced from PubChem (CID 12024996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).