O-(3-triethoxysilylpropyl) octadecanethioate

C27H56O4SSi — CID 87778386

IUPACO-(3-triethoxysilylpropyl) octadecanethioate
SMILESCCCCCCCCCCCCCCCCCC(=S)OCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C27H56O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(32)28-25-23-26-33(29-6-2,30-7-3)31-8-4/h5-26H2,1-4H3
InChIKeyFCYIEZKXLCJYTC-UHFFFAOYSA-N
MW504.89 g/mol
LogP9.03
Rot. Bonds26

About O-(3-triethoxysilylpropyl) octadecanethioate

O-(3-triethoxysilylpropyl) octadecanethioate (PubChem CID 87778386) has the molecular formula C27H56O4SSi and a molecular weight of 504.89 g/mol. Its IUPAC name is O-(3-triethoxysilylpropyl) octadecanethioate.

Molecular Properties

Compound NameO-(3-triethoxysilylpropyl) octadecanethioate
PubChem CID87778386
Molecular FormulaC27H56O4SSi
Molecular Weight504.89 g/mol
Exact Mass504.37
IUPAC NameO-(3-triethoxysilylpropyl) octadecanethioate
SMILESCCCCCCCCCCCCCCCCCC(=S)OCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C27H56O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(32)28-25-23-26-33(29-6-2,30-7-3)31-8-4/h5-26H2,1-4H3
InChIKeyFCYIEZKXLCJYTC-UHFFFAOYSA-N
XLogP9.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
O-(3-triethoxysilylpropyl) carbamothioate
CID 175061210
O-ethyl nonanethioate
CID 54419775
O-propyl hexanethioate
CID 139806160
dodecyl(triethoxy)silane;tridecane
CID 174970002
triethoxy(henicosyl)silane
CID 141362894
triethoxy(nonyl)silane;triethoxy(octyl)silane
CID 175508301
triethoxy(nonyl)silane;hydrofluoride
CID 161088856
silane;triethoxy(tetradecyl)silane
CID 161365398
methane;triethoxy-[3-(2-hexadecoxyethoxy)propyl]silane
CID 161118607
triethoxy(pentyl)silane;hydrofluoride
CID 174582602

Frequently Asked Questions

What is the IUPAC name of O-(3-triethoxysilylpropyl) octadecanethioate?
The IUPAC name of O-(3-triethoxysilylpropyl) octadecanethioate (CID 87778386) is O-(3-triethoxysilylpropyl) octadecanethioate.
What is the SMILES notation for O-(3-triethoxysilylpropyl) octadecanethioate?
The canonical SMILES for O-(3-triethoxysilylpropyl) octadecanethioate is CCCCCCCCCCCCCCCCCC(=S)OCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of O-(3-triethoxysilylpropyl) octadecanethioate?
The InChIKey is FCYIEZKXLCJYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O4SSi/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(32)28-25-23-26-33(29-6-2,30-7-3)31-8-4/h5-26H2,1-4H3.
What are the key properties of O-(3-triethoxysilylpropyl) octadecanethioate?
O-(3-triethoxysilylpropyl) octadecanethioate has a molecular weight of 504.89 g/mol, XLogP of 9.03, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-triethoxysilylpropyl) octadecanethioate is sourced from PubChem (CID 87778386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).