S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate

C20H42O4S2Si — CID 175709992

IUPACS-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
SMILESCCCCCCCC(=O)SCCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C20H42O4S2Si/c1-5-9-10-11-12-15-20(21)26-18-13-16-25-17-14-19-27(22-6-2,23-7-3)24-8-4/h5-19H2,1-4H3
InChIKeyXTBREMTYVYJFKM-UHFFFAOYSA-N
MW438.77 g/mol
LogP6.17
Rot. Bonds20

About S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate

S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate (PubChem CID 175709992) has the molecular formula C20H42O4S2Si and a molecular weight of 438.77 g/mol. Its IUPAC name is S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate.

Molecular Properties

Compound NameS-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
PubChem CID175709992
Molecular FormulaC20H42O4S2Si
Molecular Weight438.77 g/mol
Exact Mass438.23
IUPAC NameS-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate
SMILESCCCCCCCC(=O)SCCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C20H42O4S2Si/c1-5-9-10-11-12-15-20(21)26-18-13-16-25-17-14-19-27(22-6-2,23-7-3)24-8-4/h5-19H2,1-4H3
InChIKeyXTBREMTYVYJFKM-UHFFFAOYSA-N
XLogP6.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 56.17
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-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
CID 175709984
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
triethoxy(3-undecylsulfanylpropyl)silane
CID 173288680
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate?
The IUPAC name of S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate (CID 175709992) is S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate.
What is the SMILES notation for S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate?
The canonical SMILES for S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate is CCCCCCCC(=O)SCCCSCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate?
The InChIKey is XTBREMTYVYJFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4S2Si/c1-5-9-10-11-12-15-20(21)26-18-13-16-25-17-14-19-27(22-6-2,23-7-3)24-8-4/h5-19H2,1-4H3.
What are the key properties of S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate?
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate has a molecular weight of 438.77 g/mol, XLogP of 6.17, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-triethoxysilylpropylsulfanyl)propyl] octanethioate is sourced from PubChem (CID 175709992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).