tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane

C15H23NOSSi — CID 85240498

IUPACtert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(N=C=S)c1ccccc1
InChIInChI=1S/C15H23NOSSi/c1-15(2,3)19(4,5)17-11-14(16-12-18)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3
InChIKeyXGSNVQBEEKNXCC-UHFFFAOYSA-N
MW293.51 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane

tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane (PubChem CID 85240498) has the molecular formula C15H23NOSSi and a molecular weight of 293.51 g/mol. Its IUPAC name is tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane
PubChem CID85240498
Molecular FormulaC15H23NOSSi
Molecular Weight293.51 g/mol
Exact Mass293.13
IUPAC Nametert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCC(N=C=S)c1ccccc1
InChIInChI=1S/C15H23NOSSi/c1-15(2,3)19(4,5)17-11-14(16-12-18)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3
InChIKeyXGSNVQBEEKNXCC-UHFFFAOYSA-N
XLogP4.85
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(2R)-2-[[difluoro(oxo)-λ6-sulfanylidene]amino]-2-phenylethoxy]-dimethylsilane
CID 153432727
2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethanamine
CID 11459395
2-[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethoxy]ethanol
CID 59001710
tert-butyl-(2-dimethoxyphosphoryl-2-phenylethoxy)-dimethylsilane
CID 15108856
N-benzhydryl-N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]hydroxylamine
CID 134925763
[2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl] benzoate
CID 100980037
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
(E)-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylbut-3-en-2-ol
CID 11587217
tert-butyl-[(2R,3R)-2,3-dichloro-5-phenylpentoxy]-dimethylsilane
CID 86287443
tert-butyl-dimethyl-[(2S)-2-methyl-3-phenoxypropoxy]silane
CID 141099859
tert-butyl-[(2R,3S)-3-deuterio-2-methyl-3-phenylpropoxy]-dimethylsilane
CID 177106743
tert-butyl-[(2S)-2-isothiocyanatopentoxy]-diphenylsilane
CID 175729927

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane?
The IUPAC name of tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane (CID 85240498) is tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane.
What is the SMILES notation for tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane?
The canonical SMILES for tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane is CC(C)(C)[Si](C)(C)OCC(N=C=S)c1ccccc1.
What is the InChIKey of tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane?
The InChIKey is XGSNVQBEEKNXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOSSi/c1-15(2,3)19(4,5)17-11-14(16-12-18)13-9-7-6-8-10-13/h6-10,14H,11H2,1-5H3.
What are the key properties of tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane?
tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane has a molecular weight of 293.51 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-isothiocyanato-2-phenylethoxy)-dimethylsilane is sourced from PubChem (CID 85240498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).