S-(2-tributoxysilylethyl) heptanethioate

C21H44O4SSi — CID 91381484

IUPACS-(2-tributoxysilylethyl) heptanethioate
SMILESCCCCCCC(=O)SCC[Si](OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C21H44O4SSi/c1-5-9-13-14-15-21(22)26-19-20-27(23-16-10-6-2,24-17-11-7-3)25-18-12-8-4/h5-20H2,1-4H3
InChIKeyGTOWMHYRUWLLGE-UHFFFAOYSA-N
MW420.73 g/mol
LogP6.61
Rot. Bonds20

About S-(2-tributoxysilylethyl) heptanethioate

S-(2-tributoxysilylethyl) heptanethioate (PubChem CID 91381484) has the molecular formula C21H44O4SSi and a molecular weight of 420.73 g/mol. Its IUPAC name is S-(2-tributoxysilylethyl) heptanethioate.

Molecular Properties

Compound NameS-(2-tributoxysilylethyl) heptanethioate
PubChem CID91381484
Molecular FormulaC21H44O4SSi
Molecular Weight420.73 g/mol
Exact Mass420.27
IUPAC NameS-(2-tributoxysilylethyl) heptanethioate
SMILESCCCCCCC(=O)SCC[Si](OCCCC)(OCCCC)OCCCC
InChIInChI=1S/C21H44O4SSi/c1-5-9-13-14-15-21(22)26-19-20-27(23-16-10-6-2,24-17-11-7-3)25-18-12-8-4/h5-20H2,1-4H3
InChIKeyGTOWMHYRUWLLGE-UHFFFAOYSA-N
XLogP6.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 56.61
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842
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-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-butyl nonanethioate
CID 10421399
S-(3-triethoxysilylpropyl) pentanethioate
CID 86045286
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-(triethoxysilylmethyl) hexadecanethioate
CID 175847897
S-octanoyl octanethioate;triethoxy(propyl)silane
CID 175133378

Frequently Asked Questions

What is the IUPAC name of S-(2-tributoxysilylethyl) heptanethioate?
The IUPAC name of S-(2-tributoxysilylethyl) heptanethioate (CID 91381484) is S-(2-tributoxysilylethyl) heptanethioate.
What is the SMILES notation for S-(2-tributoxysilylethyl) heptanethioate?
The canonical SMILES for S-(2-tributoxysilylethyl) heptanethioate is CCCCCCC(=O)SCC[Si](OCCCC)(OCCCC)OCCCC.
What is the InChIKey of S-(2-tributoxysilylethyl) heptanethioate?
The InChIKey is GTOWMHYRUWLLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O4SSi/c1-5-9-13-14-15-21(22)26-19-20-27(23-16-10-6-2,24-17-11-7-3)25-18-12-8-4/h5-20H2,1-4H3.
What are the key properties of S-(2-tributoxysilylethyl) heptanethioate?
S-(2-tributoxysilylethyl) heptanethioate has a molecular weight of 420.73 g/mol, XLogP of 6.61, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-tributoxysilylethyl) heptanethioate is sourced from PubChem (CID 91381484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).