tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane

C27H40O2SSi — CID 11026864

IUPACtert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane
SMILESCSCC[C@@H](C[C@H]1O[C@H]1C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O2SSi/c1-26(2,3)25-24(28-25)20-21(18-19-30-7)29-31(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25+/m0/s1
InChIKeyZKLLUMJPZKHMSA-FTBPSBKWSA-N
MW456.77 g/mol
LogP5.89
Rot. Bonds9

About tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane

tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane (PubChem CID 11026864) has the molecular formula C27H40O2SSi and a molecular weight of 456.77 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane
PubChem CID11026864
Molecular FormulaC27H40O2SSi
Molecular Weight456.77 g/mol
Exact Mass456.25
IUPAC Nametert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane
SMILESCSCC[C@@H](C[C@H]1O[C@H]1C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H40O2SSi/c1-26(2,3)25-24(28-25)20-21(18-19-30-7)29-31(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25+/m0/s1
InChIKeyZKLLUMJPZKHMSA-FTBPSBKWSA-N
XLogP5.89
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 55.89
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane (CID 11026864) is tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane is CSCC[C@@H](C[C@H]1O[C@H]1C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane?
The InChIKey is ZKLLUMJPZKHMSA-FTBPSBKWSA-N. The full InChI is InChI=1S/C27H40O2SSi/c1-26(2,3)25-24(28-25)20-21(18-19-30-7)29-31(27(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,21,24-25H,18-20H2,1-7H3/t21-,24+,25+/m0/s1.
What are the key properties of tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane?
tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane has a molecular weight of 456.77 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[(2R,3S)-3-tert-butyloxiran-2-yl]-4-methylsulfanylbutan-2-yl]oxy-diphenylsilane is sourced from PubChem (CID 11026864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).