1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol

C20H42O3S4Si — CID 174450064

IUPAC1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol
SMILESCCO[Si](OCC)(OCC)C(S)(S)C(S)(S)C1CCCCCCCCCCC1
InChIInChI=1S/C20H42O3S4Si/c1-4-21-28(22-5-2,23-6-3)20(26,27)19(24,25)18-16-14-12-10-8-7-9-11-13-15-17-18/h18,24-27H,4-17H2,1-3H3
InChIKeyWHQSMCYYCFYFRF-UHFFFAOYSA-N
MW486.91 g/mol
LogP6.61
Rot. Bonds9

About 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol

1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol (PubChem CID 174450064) has the molecular formula C20H42O3S4Si and a molecular weight of 486.91 g/mol. Its IUPAC name is 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol.

Molecular Properties

Compound Name1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol
PubChem CID174450064
Molecular FormulaC20H42O3S4Si
Molecular Weight486.91 g/mol
Exact Mass486.18
IUPAC Name1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol
SMILESCCO[Si](OCC)(OCC)C(S)(S)C(S)(S)C1CCCCCCCCCCC1
InChIInChI=1S/C20H42O3S4Si/c1-4-21-28(22-5-2,23-6-3)20(26,27)19(24,25)18-16-14-12-10-8-7-9-11-13-15-17-18/h18,24-27H,4-17H2,1-3H3
InChIKeyWHQSMCYYCFYFRF-UHFFFAOYSA-N
XLogP6.61
TPSA27.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol?
The IUPAC name of 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol (CID 174450064) is 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol.
What is the SMILES notation for 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol?
The canonical SMILES for 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol is CCO[Si](OCC)(OCC)C(S)(S)C(S)(S)C1CCCCCCCCCCC1.
What is the InChIKey of 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol?
The InChIKey is WHQSMCYYCFYFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O3S4Si/c1-4-21-28(22-5-2,23-6-3)20(26,27)19(24,25)18-16-14-12-10-8-7-9-11-13-15-17-18/h18,24-27H,4-17H2,1-3H3.
What are the key properties of 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol?
1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol has a molecular weight of 486.91 g/mol, XLogP of 6.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclododecyl-2-triethoxysilylethane-1,1,2,2-tetrathiol is sourced from PubChem (CID 174450064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).