tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane

C28H42OSSi — CID 135018818

IUPACtert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane
SMILESCCCCCC/C=C/[C@H](Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H42OSSi/c1-7-8-9-10-11-18-23-26(30-25-21-16-13-17-22-25)27(24-19-14-12-15-20-24)29-31(5,6)28(2,3)4/h12-23,26-27H,7-11H2,1-6H3/b23-18+/t26-,27-/m0/s1
InChIKeyQLXWNGHVTXSEAF-PXXCSQMASA-N
MW454.80 g/mol
LogP9.44
Rot. Bonds12

About tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane

tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane (PubChem CID 135018818) has the molecular formula C28H42OSSi and a molecular weight of 454.80 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane
PubChem CID135018818
Molecular FormulaC28H42OSSi
Molecular Weight454.80 g/mol
Exact Mass454.27
IUPAC Nametert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane
SMILESCCCCCC/C=C/[C@H](Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H42OSSi/c1-7-8-9-10-11-18-23-26(30-25-21-16-13-17-22-25)27(24-19-14-12-15-20-24)29-31(5,6)28(2,3)4/h12-23,26-27H,7-11H2,1-6H3/b23-18+/t26-,27-/m0/s1
InChIKeyQLXWNGHVTXSEAF-PXXCSQMASA-N
XLogP9.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane (CID 135018818) is tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane is CCCCCC/C=C/[C@H](Sc1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane?
The InChIKey is QLXWNGHVTXSEAF-PXXCSQMASA-N. The full InChI is InChI=1S/C28H42OSSi/c1-7-8-9-10-11-18-23-26(30-25-21-16-13-17-22-25)27(24-19-14-12-15-20-24)29-31(5,6)28(2,3)4/h12-23,26-27H,7-11H2,1-6H3/b23-18+/t26-,27-/m0/s1.
What are the key properties of tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane?
tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane has a molecular weight of 454.80 g/mol, XLogP of 9.44, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E,1S,2S)-1-phenyl-2-phenylsulfanyldec-3-enoxy]silane is sourced from PubChem (CID 135018818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).