[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane

C24H36F2OSSi2 — CID 122399186

IUPAC[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C24H36F2OSSi2/c1-29(2,3)17-11-10-12-20-15-16-21(18-20)19-23(27-30(4,5)6)24(25,26)28-22-13-8-7-9-14-22/h7-9,13-16,20-21,23H,10,12,18-19H2,1-6H3/t20-,21-,23?/m1/s1
InChIKeyYYBWXDOBOXJGEM-OJOWTSHBSA-N
MW466.79 g/mol
LogP7.84
Rot. Bonds9

About [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane

[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane (PubChem CID 122399186) has the molecular formula C24H36F2OSSi2 and a molecular weight of 466.79 g/mol. Its IUPAC name is [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
PubChem CID122399186
Molecular FormulaC24H36F2OSSi2
Molecular Weight466.79 g/mol
Exact Mass466.20
IUPAC Name[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
SMILESC[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)C(F)(F)Sc2ccccc2)C1
InChIInChI=1S/C24H36F2OSSi2/c1-29(2,3)17-11-10-12-20-15-16-21(18-20)19-23(27-30(4,5)6)24(25,26)28-22-13-8-7-9-14-22/h7-9,13-16,20-21,23H,10,12,18-19H2,1-6H3/t20-,21-,23?/m1/s1
InChIKeyYYBWXDOBOXJGEM-OJOWTSHBSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.79
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1,1-difluoro-2-phenyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane
CID 122399183
1,1-difluoro-2-methyl-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
CID 122399189
1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-ol
CID 122399190
(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
CID 15440591
(3R,4S)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
CID 101124006

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The IUPAC name of [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane (CID 122399186) is [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane.
What is the SMILES notation for [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The canonical SMILES for [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane is C[Si](C)(C)C#CCC[C@@H]1C=C[C@@H](CC(O[Si](C)(C)C)C(F)(F)Sc2ccccc2)C1.
What is the InChIKey of [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
The InChIKey is YYBWXDOBOXJGEM-OJOWTSHBSA-N. The full InChI is InChI=1S/C24H36F2OSSi2/c1-29(2,3)17-11-10-12-20-15-16-21(18-20)19-23(27-30(4,5)6)24(25,26)28-22-13-8-7-9-14-22/h7-9,13-16,20-21,23H,10,12,18-19H2,1-6H3/t20-,21-,23?/m1/s1.
What are the key properties of [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane?
[1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane has a molecular weight of 466.79 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-1-phenylsulfanyl-3-[(1R,4S)-4-(4-trimethylsilylbut-3-ynyl)cyclopent-2-en-1-yl]propan-2-yl]oxy-trimethylsilane is sourced from PubChem (CID 122399186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).