O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate

C14H22O2SSi — CID 59806211

IUPACO-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate
SMILESCC(=S)OCc1ccc(OCC[Si](C)(C)C)cc1
InChIInChI=1S/C14H22O2SSi/c1-12(17)16-11-13-5-7-14(8-6-13)15-9-10-18(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyDSOFKJNAHXIQLX-UHFFFAOYSA-N
MW282.48 g/mol
LogP4.27
Rot. Bonds6

About O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate

O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate (PubChem CID 59806211) has the molecular formula C14H22O2SSi and a molecular weight of 282.48 g/mol. Its IUPAC name is O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameO-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate
PubChem CID59806211
Molecular FormulaC14H22O2SSi
Molecular Weight282.48 g/mol
Exact Mass282.11
IUPAC NameO-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate
SMILESCC(=S)OCc1ccc(OCC[Si](C)(C)C)cc1
InChIInChI=1S/C14H22O2SSi/c1-12(17)16-11-13-5-7-14(8-6-13)15-9-10-18(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyDSOFKJNAHXIQLX-UHFFFAOYSA-N
XLogP4.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(pyridin-4-ylmethyl) ethanethioate
CID 75412608
O-benzyl ethanethioate;hydrochloride
CID 140957923
(4-propoxyphenyl)methyl acetate
CID 150263336
4-(7-trimethylsilylheptoxy)phenol
CID 169298048
O-[2-[difluoro(methyl)silyl]ethyl] ethanethioate;O-(2,3-dimethyl-3-trimethylsilylbutan-2-yl) ethanethioate;O-(2-methyl-1-trimethylsilylpropan-2-yl) ethanethioate;O-(2-methyl-2-trimethylsilylpropyl) ethanethioate;O-[[4-(2-trimethylsilylethoxymethoxy)phenyl]methyl] ethanethioate;O-(2-trimethylsilylethoxymethyl) ethanethioate;O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate;O-(2-trimethylsilylethyl) ethanethioate;O-(2-trimethylsilylethylsulfanylmethyl) ethanethioate
CID 159672307
2-[4-(acetyloxymethyl)phenoxy]ethylcarbamic acid
CID 56998010
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
bis[(4-butoxyphenyl)methyl] carbonate
CID 54373584
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
hydroxy-[3-[4-[3-[hydroxy(dimethyl)silyl]propoxy]phenoxy]propyl]-dimethylsilane
CID 123925511
[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
chloro-dimethyl-[3-[4-(3-trimethylsilylpropoxy)phenoxy]propyl]silane
CID 123328360

Frequently Asked Questions

What is the IUPAC name of O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate?
The IUPAC name of O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate (CID 59806211) is O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate.
What is the SMILES notation for O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate?
The canonical SMILES for O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate is CC(=S)OCc1ccc(OCC[Si](C)(C)C)cc1.
What is the InChIKey of O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate?
The InChIKey is DSOFKJNAHXIQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2SSi/c1-12(17)16-11-13-5-7-14(8-6-13)15-9-10-18(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate?
O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate has a molecular weight of 282.48 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-(2-trimethylsilylethoxy)phenyl]methyl] ethanethioate is sourced from PubChem (CID 59806211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).