8-triethoxysilyloctanethioic S-acid

C14H30O4SSi — CID 87672935

IUPAC8-triethoxysilyloctanethioic S-acid
SMILESCCO[Si](CCCCCCCC(=O)S)(OCC)OCC
InChIInChI=1S/C14H30O4SSi/c1-4-16-20(17-5-2,18-6-3)13-11-9-7-8-10-12-14(15)19/h4-13H2,1-3H3,(H,15,19)
InChIKeyWVIRWYOAKVTMLA-UHFFFAOYSA-N
MW322.54 g/mol
LogP3.83
Rot. Bonds14

About 8-triethoxysilyloctanethioic S-acid

8-triethoxysilyloctanethioic S-acid (PubChem CID 87672935) has the molecular formula C14H30O4SSi and a molecular weight of 322.54 g/mol. Its IUPAC name is 8-triethoxysilyloctanethioic S-acid.

Molecular Properties

Compound Name8-triethoxysilyloctanethioic S-acid
PubChem CID87672935
Molecular FormulaC14H30O4SSi
Molecular Weight322.54 g/mol
Exact Mass322.16
IUPAC Name8-triethoxysilyloctanethioic S-acid
SMILESCCO[Si](CCCCCCCC(=O)S)(OCC)OCC
InChIInChI=1S/C14H30O4SSi/c1-4-16-20(17-5-2,18-6-3)13-11-9-7-8-10-12-14(15)19/h4-13H2,1-3H3,(H,15,19)
InChIKeyWVIRWYOAKVTMLA-UHFFFAOYSA-N
XLogP3.83
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.83
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-triethoxysilyloctanethioic S-acid?
The IUPAC name of 8-triethoxysilyloctanethioic S-acid (CID 87672935) is 8-triethoxysilyloctanethioic S-acid.
What is the SMILES notation for 8-triethoxysilyloctanethioic S-acid?
The canonical SMILES for 8-triethoxysilyloctanethioic S-acid is CCO[Si](CCCCCCCC(=O)S)(OCC)OCC.
What is the InChIKey of 8-triethoxysilyloctanethioic S-acid?
The InChIKey is WVIRWYOAKVTMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4SSi/c1-4-16-20(17-5-2,18-6-3)13-11-9-7-8-10-12-14(15)19/h4-13H2,1-3H3,(H,15,19).
What are the key properties of 8-triethoxysilyloctanethioic S-acid?
8-triethoxysilyloctanethioic S-acid has a molecular weight of 322.54 g/mol, XLogP of 3.83, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-triethoxysilyloctanethioic S-acid is sourced from PubChem (CID 87672935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).