(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate

C18H34O5S4Si — CID 175258500

IUPAC(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](CCCSSSSOC(=O)C1(C)CC2CCC1C2)(OCC)OCC
InChIInChI=1S/C18H34O5S4Si/c1-5-20-28(21-6-2,22-7-3)12-8-11-24-26-27-25-23-17(19)18(4)14-15-9-10-16(18)13-15/h15-16H,5-14H2,1-4H3
InChIKeyFZBCVESCTFFBCC-UHFFFAOYSA-N
MW486.82 g/mol
LogP6.39
Rot. Bonds15

About (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate

(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 175258500) has the molecular formula C18H34O5S4Si and a molecular weight of 486.82 g/mol. Its IUPAC name is (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID175258500
Molecular FormulaC18H34O5S4Si
Molecular Weight486.82 g/mol
Exact Mass486.11
IUPAC Name(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCCO[Si](CCCSSSSOC(=O)C1(C)CC2CCC1C2)(OCC)OCC
InChIInChI=1S/C18H34O5S4Si/c1-5-20-28(21-6-2,22-7-3)12-8-11-24-26-27-25-23-17(19)18(4)14-15-9-10-16(18)13-15/h15-16H,5-14H2,1-4H3
InChIKeyFZBCVESCTFFBCC-UHFFFAOYSA-N
XLogP6.39
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.82
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 175258500) is (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate is CCO[Si](CCCSSSSOC(=O)C1(C)CC2CCC1C2)(OCC)OCC.
What is the InChIKey of (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FZBCVESCTFFBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5S4Si/c1-5-20-28(21-6-2,22-7-3)12-8-11-24-26-27-25-23-17(19)18(4)14-15-9-10-16(18)13-15/h15-16H,5-14H2,1-4H3.
What are the key properties of (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate?
(3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 486.82 g/mol, XLogP of 6.39, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-triethoxysilylpropyltetrasulfanyl) 2-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 175258500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).