3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane

C17H28O2SSi — CID 21091311

IUPAC3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane
SMILESC=Cc1ccc(CSCCC[Si](C)(OCC)OCC)cc1
InChIInChI=1S/C17H28O2SSi/c1-5-16-9-11-17(12-10-16)15-20-13-8-14-21(4,18-6-2)19-7-3/h5,9-12H,1,6-8,13-15H2,2-4H3
InChIKeyBEMJZSXDKRPJES-UHFFFAOYSA-N
MW324.56 g/mol
LogP5.10
Rot. Bonds11

About 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane

3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane (PubChem CID 21091311) has the molecular formula C17H28O2SSi and a molecular weight of 324.56 g/mol. Its IUPAC name is 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane.

Molecular Properties

Compound Name3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane
PubChem CID21091311
Molecular FormulaC17H28O2SSi
Molecular Weight324.56 g/mol
Exact Mass324.16
IUPAC Name3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane
SMILESC=Cc1ccc(CSCCC[Si](C)(OCC)OCC)cc1
InChIInChI=1S/C17H28O2SSi/c1-5-16-9-11-17(12-10-16)15-20-13-8-14-21(4,18-6-2)19-7-3/h5,9-12H,1,6-8,13-15H2,2-4H3
InChIKeyBEMJZSXDKRPJES-UHFFFAOYSA-N
XLogP5.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane?
The IUPAC name of 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane (CID 21091311) is 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane.
What is the SMILES notation for 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane?
The canonical SMILES for 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane is C=Cc1ccc(CSCCC[Si](C)(OCC)OCC)cc1.
What is the InChIKey of 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane?
The InChIKey is BEMJZSXDKRPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2SSi/c1-5-16-9-11-17(12-10-16)15-20-13-8-14-21(4,18-6-2)19-7-3/h5,9-12H,1,6-8,13-15H2,2-4H3.
What are the key properties of 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane?
3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane has a molecular weight of 324.56 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethenylphenyl)methylsulfanyl]propyl-diethoxy-methylsilane is sourced from PubChem (CID 21091311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).