(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide

C25H51NO2SSi2 — CID 134845933

IUPAC(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCCCC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C#C[Si](C)(C)C)N[S@](=O)C(C)(C)C
InChIInChI=1S/C25H51NO2SSi2/c1-13-14-16-21-22(28-31(11,12)24(5,6)7)17-15-18-25(21,19-20-30(8,9)10)26-29(27)23(2,3)4/h21-22,26H,13-18H2,1-12H3/t21-,22+,25+,29+/m0/s1
InChIKeyVZWQEXHWEIZBTE-HKNWWBGHSA-N
MW485.93 g/mol
LogP7.04
Rot. Bonds7

About (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide (PubChem CID 134845933) has the molecular formula C25H51NO2SSi2 and a molecular weight of 485.93 g/mol. Its IUPAC name is (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide
PubChem CID134845933
Molecular FormulaC25H51NO2SSi2
Molecular Weight485.93 g/mol
Exact Mass485.32
IUPAC Name(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide
SMILESCCCC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C#C[Si](C)(C)C)N[S@](=O)C(C)(C)C
InChIInChI=1S/C25H51NO2SSi2/c1-13-14-16-21-22(28-31(11,12)24(5,6)7)17-15-18-25(21,19-20-30(8,9)10)26-29(27)23(2,3)4/h21-22,26H,13-18H2,1-12H3/t21-,22+,25+,29+/m0/s1
InChIKeyVZWQEXHWEIZBTE-HKNWWBGHSA-N
XLogP7.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide (CID 134845933) is (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide is CCCC[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)CCC[C@]1(C#C[Si](C)(C)C)N[S@](=O)C(C)(C)C.
What is the InChIKey of (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
The InChIKey is VZWQEXHWEIZBTE-HKNWWBGHSA-N. The full InChI is InChI=1S/C25H51NO2SSi2/c1-13-14-16-21-22(28-31(11,12)24(5,6)7)17-15-18-25(21,19-20-30(8,9)10)26-29(27)23(2,3)4/h21-22,26H,13-18H2,1-12H3/t21-,22+,25+,29+/m0/s1.
What are the key properties of (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide has a molecular weight of 485.93 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S,2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethynyl)cyclohexyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134845933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).