1-(1-triethoxysilylpropoxy)propane-1-thiol

C12H28O4SSi — CID 21425882

IUPAC1-(1-triethoxysilylpropoxy)propane-1-thiol
SMILESCCO[Si](OCC)(OCC)C(CC)OC(S)CC
InChIInChI=1S/C12H28O4SSi/c1-6-11(17)16-12(7-2)18(13-8-3,14-9-4)15-10-5/h11-12,17H,6-10H2,1-5H3
InChIKeyBVBIYCZAYXJXCE-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.04
Rot. Bonds11

About 1-(1-triethoxysilylpropoxy)propane-1-thiol

1-(1-triethoxysilylpropoxy)propane-1-thiol (PubChem CID 21425882) has the molecular formula C12H28O4SSi and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(1-triethoxysilylpropoxy)propane-1-thiol.

Molecular Properties

Compound Name1-(1-triethoxysilylpropoxy)propane-1-thiol
PubChem CID21425882
Molecular FormulaC12H28O4SSi
Molecular Weight296.50 g/mol
Exact Mass296.15
IUPAC Name1-(1-triethoxysilylpropoxy)propane-1-thiol
SMILESCCO[Si](OCC)(OCC)C(CC)OC(S)CC
InChIInChI=1S/C12H28O4SSi/c1-6-11(17)16-12(7-2)18(13-8-3,14-9-4)15-10-5/h11-12,17H,6-10H2,1-5H3
InChIKeyBVBIYCZAYXJXCE-UHFFFAOYSA-N
XLogP3.04
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-triethoxysilylpropoxy)propane-1-thiol?
The IUPAC name of 1-(1-triethoxysilylpropoxy)propane-1-thiol (CID 21425882) is 1-(1-triethoxysilylpropoxy)propane-1-thiol.
What is the SMILES notation for 1-(1-triethoxysilylpropoxy)propane-1-thiol?
The canonical SMILES for 1-(1-triethoxysilylpropoxy)propane-1-thiol is CCO[Si](OCC)(OCC)C(CC)OC(S)CC.
What is the InChIKey of 1-(1-triethoxysilylpropoxy)propane-1-thiol?
The InChIKey is BVBIYCZAYXJXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O4SSi/c1-6-11(17)16-12(7-2)18(13-8-3,14-9-4)15-10-5/h11-12,17H,6-10H2,1-5H3.
What are the key properties of 1-(1-triethoxysilylpropoxy)propane-1-thiol?
1-(1-triethoxysilylpropoxy)propane-1-thiol has a molecular weight of 296.50 g/mol, XLogP of 3.04, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-triethoxysilylpropoxy)propane-1-thiol is sourced from PubChem (CID 21425882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).