tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane

C20H31NO3SSi — CID 101044135

IUPACtert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
SMILESC#C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H31NO3SSi/c1-10-17-18(13-24-26(8,9)20(5,6)7)21(17)25(22,23)19-15(3)11-14(2)12-16(19)4/h1,11-12,17-18H,13H2,2-9H3/t17-,18+,21?/m0/s1
InChIKeyFPOLVGYAAKMSBO-GARIHTGFSA-N
MW393.63 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane

tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane (PubChem CID 101044135) has the molecular formula C20H31NO3SSi and a molecular weight of 393.63 g/mol. Its IUPAC name is tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
PubChem CID101044135
Molecular FormulaC20H31NO3SSi
Molecular Weight393.63 g/mol
Exact Mass393.18
IUPAC Nametert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
SMILESC#C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C20H31NO3SSi/c1-10-17-18(13-24-26(8,9)20(5,6)7)21(17)25(22,23)19-15(3)11-14(2)12-16(19)4/h1,11-12,17-18H,13H2,2-9H3/t17-,18+,21?/m0/s1
InChIKeyFPOLVGYAAKMSBO-GARIHTGFSA-N
XLogP4.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[[(2R,3R)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 10691987
tert-butyl-[[(2S,3S)-3-ethenyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane
CID 10992920
(4S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 10670738
N-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-methylhexan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 10873927
(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)aziridine
CID 100926221
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
tert-butyl-[3-(4-methoxy-2,6-dimethylphenyl)sulfonylpropoxy]-dimethylsilane
CID 69222386
8-(2,4,6-trimethylphenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763526
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(4-methylphenyl)aziridine-1-carboxylate
CID 58488231
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856
tert-butyl-dimethyl-[[(2S,3R)-1-methyl-3-phenylaziridin-2-yl]methoxy]silane
CID 11471425
tert-butyl-dimethyl-[(7-methyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)methoxy]silane
CID 22020938

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane (CID 101044135) is tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane is C#C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)N1S(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane?
The InChIKey is FPOLVGYAAKMSBO-GARIHTGFSA-N. The full InChI is InChI=1S/C20H31NO3SSi/c1-10-17-18(13-24-26(8,9)20(5,6)7)21(17)25(22,23)19-15(3)11-14(2)12-16(19)4/h1,11-12,17-18H,13H2,2-9H3/t17-,18+,21?/m0/s1.
What are the key properties of tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane?
tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane has a molecular weight of 393.63 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(2S,3S)-3-ethynyl-1-(2,4,6-trimethylphenyl)sulfonylaziridin-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 101044135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).