3-benzylsulfanylpropyl(triethoxy)silane

C16H28O3SSi — CID 59305910

IUPAC3-benzylsulfanylpropyl(triethoxy)silane
SMILESCCO[Si](CCCSCc1ccccc1)(OCC)OCC
InChIInChI=1S/C16H28O3SSi/c1-4-17-21(18-5-2,19-6-3)14-10-13-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyVRVARBOMFPFVIB-UHFFFAOYSA-N
MW328.55 g/mol
LogP4.36
Rot. Bonds12

About 3-benzylsulfanylpropyl(triethoxy)silane

3-benzylsulfanylpropyl(triethoxy)silane (PubChem CID 59305910) has the molecular formula C16H28O3SSi and a molecular weight of 328.55 g/mol. Its IUPAC name is 3-benzylsulfanylpropyl(triethoxy)silane.

Molecular Properties

Compound Name3-benzylsulfanylpropyl(triethoxy)silane
PubChem CID59305910
Molecular FormulaC16H28O3SSi
Molecular Weight328.55 g/mol
Exact Mass328.15
IUPAC Name3-benzylsulfanylpropyl(triethoxy)silane
SMILESCCO[Si](CCCSCc1ccccc1)(OCC)OCC
InChIInChI=1S/C16H28O3SSi/c1-4-17-21(18-5-2,19-6-3)14-10-13-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3
InChIKeyVRVARBOMFPFVIB-UHFFFAOYSA-N
XLogP4.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzylsulfanylpropyl(triethoxy)silane?
The IUPAC name of 3-benzylsulfanylpropyl(triethoxy)silane (CID 59305910) is 3-benzylsulfanylpropyl(triethoxy)silane.
What is the SMILES notation for 3-benzylsulfanylpropyl(triethoxy)silane?
The canonical SMILES for 3-benzylsulfanylpropyl(triethoxy)silane is CCO[Si](CCCSCc1ccccc1)(OCC)OCC.
What is the InChIKey of 3-benzylsulfanylpropyl(triethoxy)silane?
The InChIKey is VRVARBOMFPFVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3SSi/c1-4-17-21(18-5-2,19-6-3)14-10-13-20-15-16-11-8-7-9-12-16/h7-9,11-12H,4-6,10,13-15H2,1-3H3.
What are the key properties of 3-benzylsulfanylpropyl(triethoxy)silane?
3-benzylsulfanylpropyl(triethoxy)silane has a molecular weight of 328.55 g/mol, XLogP of 4.36, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanylpropyl(triethoxy)silane is sourced from PubChem (CID 59305910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).