S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate

C31H64O4S2Si — CID 175709984

IUPACS-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCCCCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H64O4S2Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-22-26-31(32)37-29-24-21-20-23-27-36-28-25-30-38(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3
InChIKeyOFIUPQGKCOVBOY-UHFFFAOYSA-N
MW593.07 g/mol
LogP10.46
Rot. Bonds31

About S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate

S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate (PubChem CID 175709984) has the molecular formula C31H64O4S2Si and a molecular weight of 593.07 g/mol. Its IUPAC name is S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate.

Molecular Properties

Compound NameS-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
PubChem CID175709984
Molecular FormulaC31H64O4S2Si
Molecular Weight593.07 g/mol
Exact Mass592.40
IUPAC NameS-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=O)SCCCCCCSCCC[Si](OCC)(OCC)OCC
InChIInChI=1S/C31H64O4S2Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-22-26-31(32)37-29-24-21-20-23-27-36-28-25-30-38(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3
InChIKeyOFIUPQGKCOVBOY-UHFFFAOYSA-N
XLogP10.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.07
LogP ≤ 510.46
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] octanethioate
CID 175709992
S-[3-(3-triethoxysilylpropylsulfanyl)propyl] hexadecanethioate
CID 175710005
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-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate?
The IUPAC name of S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate (CID 175709984) is S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate.
What is the SMILES notation for S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate?
The canonical SMILES for S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate is CCCCCCCCCCCCCCCC(=O)SCCCCCCSCCC[Si](OCC)(OCC)OCC.
What is the InChIKey of S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate?
The InChIKey is OFIUPQGKCOVBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O4S2Si/c1-5-9-10-11-12-13-14-15-16-17-18-19-22-26-31(32)37-29-24-21-20-23-27-36-28-25-30-38(33-6-2,34-7-3)35-8-4/h5-30H2,1-4H3.
What are the key properties of S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate?
S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate has a molecular weight of 593.07 g/mol, XLogP of 10.46, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-(3-triethoxysilylpropylsulfanyl)hexyl] hexadecanethioate is sourced from PubChem (CID 175709984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).