[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane

C16H19F3OSSi — CID 10783669

IUPAC[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
SMILESCCO/C(=C(\C#C[Si](C)(C)C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3OSSi/c1-5-20-15(16(17,18)19)14(11-12-22(2,3)4)21-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyAFKZRPORFWBHJO-CCEZHUSRSA-N
MW344.47 g/mol
LogP5.47
Rot. Bonds4

About [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane

[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane (PubChem CID 10783669) has the molecular formula C16H19F3OSSi and a molecular weight of 344.47 g/mol. Its IUPAC name is [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane.

Molecular Properties

Compound Name[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
PubChem CID10783669
Molecular FormulaC16H19F3OSSi
Molecular Weight344.47 g/mol
Exact Mass344.09
IUPAC Name[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
SMILESCCO/C(=C(\C#C[Si](C)(C)C)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3OSSi/c1-5-20-15(16(17,18)19)14(11-12-22(2,3)4)21-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+
InChIKeyAFKZRPORFWBHJO-CCEZHUSRSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.47
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-Fluorophenylthiomethoxy)ethyl]trimethylsilane
CID 552758
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
CID 10709466
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
CID 10782507
[(E)-2-ethoxy-3,3,3-trifluoro-1-phenylsulfanylprop-1-enyl]-trimethylsilane
CID 10829543
trimethyl-[2-[(E)-3-phenylsulfanylprop-1-enoxy]ethyl]silane
CID 13497299
[(2E)-2-ethoxy-1,1,1-trifluorohexa-2,5-dien-3-yl]sulfanylbenzene
CID 10661002
(2,2-Difluoro-1-phenylsulfanylethenoxy)-triethylsilane
CID 10662155
[(E)-3-ethoxy-4,4,4-trifluorobut-2-en-2-yl]sulfanylbenzene
CID 10849056
[(Z)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene
CID 101011731
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfonylbenzene
CID 101089061
[(Z)-3-ethoxy-1,1,1,2,2-pentafluorodec-3-en-5-yn-4-yl]sulfonylbenzene
CID 177438580

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane?
The IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane (CID 10783669) is [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane.
What is the SMILES notation for [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane?
The canonical SMILES for [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane is CCO/C(=C(\C#C[Si](C)(C)C)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane?
The InChIKey is AFKZRPORFWBHJO-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H19F3OSSi/c1-5-20-15(16(17,18)19)14(11-12-22(2,3)4)21-13-9-7-6-8-10-13/h6-10H,5H2,1-4H3/b15-14+.
What are the key properties of [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane?
[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane has a molecular weight of 344.47 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane is sourced from PubChem (CID 10783669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).