18-[diethoxy(methoxy)silyl]octadecane-1-thiol

C23H50O3SSi — CID 87149231

IUPAC18-[diethoxy(methoxy)silyl]octadecane-1-thiol
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCS)(OC)OCC
InChIInChI=1S/C23H50O3SSi/c1-4-25-28(24-3,26-5-2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27/h27H,4-23H2,1-3H3
InChIKeyVTNJMNBJRQLNGK-UHFFFAOYSA-N
MW434.80 g/mol
LogP7.82
Rot. Bonds23

About 18-[diethoxy(methoxy)silyl]octadecane-1-thiol

18-[diethoxy(methoxy)silyl]octadecane-1-thiol (PubChem CID 87149231) has the molecular formula C23H50O3SSi and a molecular weight of 434.80 g/mol. Its IUPAC name is 18-[diethoxy(methoxy)silyl]octadecane-1-thiol.

Molecular Properties

Compound Name18-[diethoxy(methoxy)silyl]octadecane-1-thiol
PubChem CID87149231
Molecular FormulaC23H50O3SSi
Molecular Weight434.80 g/mol
Exact Mass434.32
IUPAC Name18-[diethoxy(methoxy)silyl]octadecane-1-thiol
SMILESCCO[Si](CCCCCCCCCCCCCCCCCCS)(OC)OCC
InChIInChI=1S/C23H50O3SSi/c1-4-25-28(24-3,26-5-2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27/h27H,4-23H2,1-3H3
InChIKeyVTNJMNBJRQLNGK-UHFFFAOYSA-N
XLogP7.82
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
dodecyl-diethoxy-methoxysilane
CID 141483107
heptadecyl(trimethoxy)silane;triethoxy(heptadecyl)silane
CID 161331020
azane;3-triethoxysilylpropane-1-thiol
CID 174882567
triethoxy(10-triethoxysilyldecyl)silane
CID 14439044
diethoxy-methoxy-oct-7-enylsilane
CID 87214506
silane;3-trimethoxysilylpropane-1-thiol
CID 157336747
hydron;3-trimethoxysilylpropane-1-thiol
CID 174944178
benzene;3-triethoxysilylpropane-1-thiol
CID 157185435
butyl-diethoxy-methoxysilane;molecular hydrogen
CID 161363700
3-[diethoxy(methoxy)silyl]propan-1-amine;3-[ethoxy(dimethoxy)silyl]propan-1-amine;3-trimethoxysilylpropan-1-amine
CID 159243688

Frequently Asked Questions

What is the IUPAC name of 18-[diethoxy(methoxy)silyl]octadecane-1-thiol?
The IUPAC name of 18-[diethoxy(methoxy)silyl]octadecane-1-thiol (CID 87149231) is 18-[diethoxy(methoxy)silyl]octadecane-1-thiol.
What is the SMILES notation for 18-[diethoxy(methoxy)silyl]octadecane-1-thiol?
The canonical SMILES for 18-[diethoxy(methoxy)silyl]octadecane-1-thiol is CCO[Si](CCCCCCCCCCCCCCCCCCS)(OC)OCC.
What is the InChIKey of 18-[diethoxy(methoxy)silyl]octadecane-1-thiol?
The InChIKey is VTNJMNBJRQLNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50O3SSi/c1-4-25-28(24-3,26-5-2)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-27/h27H,4-23H2,1-3H3.
What are the key properties of 18-[diethoxy(methoxy)silyl]octadecane-1-thiol?
18-[diethoxy(methoxy)silyl]octadecane-1-thiol has a molecular weight of 434.80 g/mol, XLogP of 7.82, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[diethoxy(methoxy)silyl]octadecane-1-thiol is sourced from PubChem (CID 87149231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).