S-octanoyl octanethioate;triethoxy(propyl)silane

C25H52O5SSi — CID 175133378

IUPACS-octanoyl octanethioate;triethoxy(propyl)silane
SMILESCCCCCCCC(=O)SC(=O)CCCCCCC.CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C16H30O2S.C9H22O3Si/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2;1-5-9-13(10-6-2,11-7-3)12-8-4/h3-14H2,1-2H3;5-9H2,1-4H3
InChIKeyGOTHVZSPXHZQQV-UHFFFAOYSA-N
MW492.84 g/mol
LogP7.94
Rot. Bonds20

About S-octanoyl octanethioate;triethoxy(propyl)silane

S-octanoyl octanethioate;triethoxy(propyl)silane (PubChem CID 175133378) has the molecular formula C25H52O5SSi and a molecular weight of 492.84 g/mol. Its IUPAC name is S-octanoyl octanethioate;triethoxy(propyl)silane.

Molecular Properties

Compound NameS-octanoyl octanethioate;triethoxy(propyl)silane
PubChem CID175133378
Molecular FormulaC25H52O5SSi
Molecular Weight492.84 g/mol
Exact Mass492.33
IUPAC NameS-octanoyl octanethioate;triethoxy(propyl)silane
SMILESCCCCCCCC(=O)SC(=O)CCCCCCC.CCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C16H30O2S.C9H22O3Si/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2;1-5-9-13(10-6-2,11-7-3)12-8-4/h3-14H2,1-2H3;5-9H2,1-4H3
InChIKeyGOTHVZSPXHZQQV-UHFFFAOYSA-N
XLogP7.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.84
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-octanoyl octanethioate
CID 12951368
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
bis(carbamothioic S-acid);dodecanoic acid;triethoxy(propyl)silane
CID 174555694
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
CID 175709992
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-carbamothioyl 5-triethoxysilylpentanethioate
CID 174921955
dodecyl(triethoxy)silane;tridecane
CID 174970002
triethoxy(henicosyl)silane
CID 141362894

Frequently Asked Questions

What is the IUPAC name of S-octanoyl octanethioate;triethoxy(propyl)silane?
The IUPAC name of S-octanoyl octanethioate;triethoxy(propyl)silane (CID 175133378) is S-octanoyl octanethioate;triethoxy(propyl)silane.
What is the SMILES notation for S-octanoyl octanethioate;triethoxy(propyl)silane?
The canonical SMILES for S-octanoyl octanethioate;triethoxy(propyl)silane is CCCCCCCC(=O)SC(=O)CCCCCCC.CCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-octanoyl octanethioate;triethoxy(propyl)silane?
The InChIKey is GOTHVZSPXHZQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2S.C9H22O3Si/c1-3-5-7-9-11-13-15(17)19-16(18)14-12-10-8-6-4-2;1-5-9-13(10-6-2,11-7-3)12-8-4/h3-14H2,1-2H3;5-9H2,1-4H3.
What are the key properties of S-octanoyl octanethioate;triethoxy(propyl)silane?
S-octanoyl octanethioate;triethoxy(propyl)silane has a molecular weight of 492.84 g/mol, XLogP of 7.94, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-octanoyl octanethioate;triethoxy(propyl)silane is sourced from PubChem (CID 175133378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).