12-[diethoxy(ethyl)silyl]dodecane-1-thiol

C18H40O2SSi — CID 87831762

IUPAC12-[diethoxy(ethyl)silyl]dodecane-1-thiol
SMILESCCO[Si](CC)(CCCCCCCCCCCCS)OCC
InChIInChI=1S/C18H40O2SSi/c1-4-19-22(6-3,20-5-2)18-16-14-12-10-8-7-9-11-13-15-17-21/h21H,4-18H2,1-3H3
InChIKeyBTWQIKZPFUTDMF-UHFFFAOYSA-N
MW348.67 g/mol
LogP6.35
Rot. Bonds17

About 12-[diethoxy(ethyl)silyl]dodecane-1-thiol

12-[diethoxy(ethyl)silyl]dodecane-1-thiol (PubChem CID 87831762) has the molecular formula C18H40O2SSi and a molecular weight of 348.67 g/mol. Its IUPAC name is 12-[diethoxy(ethyl)silyl]dodecane-1-thiol.

Molecular Properties

Compound Name12-[diethoxy(ethyl)silyl]dodecane-1-thiol
PubChem CID87831762
Molecular FormulaC18H40O2SSi
Molecular Weight348.67 g/mol
Exact Mass348.25
IUPAC Name12-[diethoxy(ethyl)silyl]dodecane-1-thiol
SMILESCCO[Si](CC)(CCCCCCCCCCCCS)OCC
InChIInChI=1S/C18H40O2SSi/c1-4-19-22(6-3,20-5-2)18-16-14-12-10-8-7-9-11-13-15-17-21/h21H,4-18H2,1-3H3
InChIKeyBTWQIKZPFUTDMF-UHFFFAOYSA-N
XLogP6.35
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-[diethoxy(ethyl)silyl]butane-1-thiol
CID 18369741
diethoxy-ethyl-tetradecylsilane
CID 139614055
diethoxy-ethyl-hexacosylsilane
CID 153322873
3-[diethoxy(ethyl)silyl]propyl-diethoxy-ethylsilane
CID 20761011
29-triethoxysilylnonacosane-1-thiol
CID 87683851
20-triethoxysilylicosane-1-thiol
CID 87684173
18-[diethoxy(methoxy)silyl]octadecane-1-thiol
CID 87149231
diethoxy-ethyl-(2-triethylsilylethyl)silane
CID 87220770
diethoxy-hexadecyl-tridecylsilane
CID 139614117
diethoxy-icosyl-undecylsilane
CID 139614143
diethoxy-heptadecyl-pentadecylsilane
CID 139614360
decyl-diethoxy-tridecylsilane
CID 139614334

Frequently Asked Questions

What is the IUPAC name of 12-[diethoxy(ethyl)silyl]dodecane-1-thiol?
The IUPAC name of 12-[diethoxy(ethyl)silyl]dodecane-1-thiol (CID 87831762) is 12-[diethoxy(ethyl)silyl]dodecane-1-thiol.
What is the SMILES notation for 12-[diethoxy(ethyl)silyl]dodecane-1-thiol?
The canonical SMILES for 12-[diethoxy(ethyl)silyl]dodecane-1-thiol is CCO[Si](CC)(CCCCCCCCCCCCS)OCC.
What is the InChIKey of 12-[diethoxy(ethyl)silyl]dodecane-1-thiol?
The InChIKey is BTWQIKZPFUTDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40O2SSi/c1-4-19-22(6-3,20-5-2)18-16-14-12-10-8-7-9-11-13-15-17-21/h21H,4-18H2,1-3H3.
What are the key properties of 12-[diethoxy(ethyl)silyl]dodecane-1-thiol?
12-[diethoxy(ethyl)silyl]dodecane-1-thiol has a molecular weight of 348.67 g/mol, XLogP of 6.35, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[diethoxy(ethyl)silyl]dodecane-1-thiol is sourced from PubChem (CID 87831762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).