S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate

C16H34O4SSi — CID 150995523

IUPACS-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate
SMILESCCCCCCCC(=O)SC(C)CCO[Si](CC)(OC)OC
InChIInChI=1S/C16H34O4SSi/c1-6-8-9-10-11-12-16(17)21-15(3)13-14-20-22(7-2,18-4)19-5/h15H,6-14H2,1-5H3
InChIKeyLSZZWLOJBVXFFZ-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.65
Rot. Bonds14

About S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate

S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate (PubChem CID 150995523) has the molecular formula C16H34O4SSi and a molecular weight of 350.60 g/mol. Its IUPAC name is S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate.

Molecular Properties

Compound NameS-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate
PubChem CID150995523
Molecular FormulaC16H34O4SSi
Molecular Weight350.60 g/mol
Exact Mass350.19
IUPAC NameS-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate
SMILESCCCCCCCC(=O)SC(C)CCO[Si](CC)(OC)OC
InChIInChI=1S/C16H34O4SSi/c1-6-8-9-10-11-12-16(17)21-15(3)13-14-20-22(7-2,18-4)19-5/h15H,6-14H2,1-5H3
InChIKeyLSZZWLOJBVXFFZ-UHFFFAOYSA-N
XLogP4.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.65
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-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
(hexyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034042
(decyl-methoxy-octadecanoyloxysilyl) octadecanoate
CID 175034146
S-(2-tributoxysilylethyl) heptanethioate
CID 91381484
ethyl-dimethoxy-(2-nonoxypentoxy)silane
CID 141205041
ethyl-methoxy-dipentoxysilane;ethylsilane
CID 157076319
2-tridecanoylsulfanylpentanoic acid
CID 175528257
hexane;bis(hexyl(trimethoxy)silane)
CID 175053771
trimethoxy(pentacontyl)silane
CID 87930715
hexacosyl(trimethoxy)silane
CID 150262252
dodecyl(trimethoxy)silane;octane
CID 174570785
decyl(trimethoxy)silane;hexyl(trimethoxy)silane
CID 22665206

Frequently Asked Questions

What is the IUPAC name of S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate?
The IUPAC name of S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate (CID 150995523) is S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate.
What is the SMILES notation for S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate?
The canonical SMILES for S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate is CCCCCCCC(=O)SC(C)CCO[Si](CC)(OC)OC.
What is the InChIKey of S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate?
The InChIKey is LSZZWLOJBVXFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4SSi/c1-6-8-9-10-11-12-16(17)21-15(3)13-14-20-22(7-2,18-4)19-5/h15H,6-14H2,1-5H3.
What are the key properties of S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate?
S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate has a molecular weight of 350.60 g/mol, XLogP of 4.65, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[ethyl(dimethoxy)silyl]oxybutan-2-yl] octanethioate is sourced from PubChem (CID 150995523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).