tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane

C18H30O2SSi — CID 101051271

IUPACtert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane
SMILESCS[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C18H30O2SSi/c1-16(2,3)22(7,8)20-18(21-6)15(19-17(18,4)5)14-12-10-9-11-13-14/h9-13,15H,1-8H3/t15-,18+/m1/s1
InChIKeyLXXVAZILFJRQOQ-QAPCUYQASA-N
MW338.59 g/mol
LogP5.62
Rot. Bonds4

About tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane

tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane (PubChem CID 101051271) has the molecular formula C18H30O2SSi and a molecular weight of 338.59 g/mol. Its IUPAC name is tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane
PubChem CID101051271
Molecular FormulaC18H30O2SSi
Molecular Weight338.59 g/mol
Exact Mass338.17
IUPAC Nametert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane
SMILESCS[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C18H30O2SSi/c1-16(2,3)22(7,8)20-18(21-6)15(19-17(18,4)5)14-12-10-9-11-13-14/h9-13,15H,1-8H3/t15-,18+/m1/s1
InChIKeyLXXVAZILFJRQOQ-QAPCUYQASA-N
XLogP5.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(3S,4S)-2,2-dimethyl-4-phenyl-3-phenylselanyloxetan-3-yl]oxy-dimethylsilane
CID 15517186
tert-butyl-(2,2-difluoro-3-methyl-1-phenylcyclopropyl)oxy-dimethylsilane
CID 162540016
tert-butyl (3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 101218621
[(2S)-2-methyl-3-phenyloxiran-2-yl]methanol
CID 146013976
ethyl 2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-dimethyl-6-phenyl-2-(trichloromethyl)-1,3-dioxan-4-yl]acetate
CID 14530690
2-[dibromo-[dibromo-(2-methyl-3-phenyloxiran-2-yl)methoxy]methyl]-2-methyl-3-phenyloxirane
CID 134607099
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
2-methyl-2-[(2-methyl-3-phenyloxiran-2-yl)methoxymethyl]-3-phenyloxirane
CID 139617656
tert-butyl-dimethyl-[(1S)-1-[(1R,2S)-1-methyl-2-phenylcyclopropyl]propoxy]silane
CID 101214228
tert-butyl-dimethyl-(5-phenylcyclohexen-1-yl)oxysilane
CID 11392094
2-tert-butyl-3,3-dimethyl-4-phenyloxazetidine
CID 139903355
tert-butyl-[[(2S,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methoxy]-dimethylsilane
CID 101364464

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane (CID 101051271) is tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane is CS[C@@]1(O[Si](C)(C)C(C)(C)C)[C@@H](c2ccccc2)OC1(C)C.
What is the InChIKey of tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane?
The InChIKey is LXXVAZILFJRQOQ-QAPCUYQASA-N. The full InChI is InChI=1S/C18H30O2SSi/c1-16(2,3)22(7,8)20-18(21-6)15(19-17(18,4)5)14-12-10-9-11-13-14/h9-13,15H,1-8H3/t15-,18+/m1/s1.
What are the key properties of tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane?
tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane has a molecular weight of 338.59 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4R)-2,2-dimethyl-3-methylsulfanyl-4-phenyloxetan-3-yl]oxy-dimethylsilane is sourced from PubChem (CID 101051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).