[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene

C19H15F3OS — CID 10641442

IUPAC[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
SMILESCCO/C(=C(\C#Cc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3OS/c1-2-23-18(19(20,21)22)17(24-16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3/b18-17+
InChIKeyCZBUSFYKAIJKHF-ISLYRVAYSA-N
MW348.39 g/mol
LogP5.64
Rot. Bonds4

About [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene

[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene (PubChem CID 10641442) has the molecular formula C19H15F3OS and a molecular weight of 348.39 g/mol. Its IUPAC name is [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
PubChem CID10641442
Molecular FormulaC19H15F3OS
Molecular Weight348.39 g/mol
Exact Mass348.08
IUPAC Name[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
SMILESCCO/C(=C(\C#Cc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H15F3OS/c1-2-23-18(19(20,21)22)17(24-16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3/b18-17+
InChIKeyCZBUSFYKAIJKHF-ISLYRVAYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.39
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
[(E)-4-ethoxy-5,5,5-trifluoro-3-methylsulfanylpent-3-en-1-ynyl]benzene
CID 10541190
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
CID 10782507
(1,1-Difluoro-3-phenylprop-2-ynyl)sulfanylbenzene
CID 11482363
(Z)-1,1,1-trifluoro-4-phenyl-3-phenylsulfanylbut-2-en-2-ol
CID 135036230
[(E)-1-methoxy-2-phenylprop-1-enyl]sulfanylbenzene
CID 13183922
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 10502637
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
[(1E,3E)-1-methoxy-4-phenylbuta-1,3-dienyl]sulfanylbenzene
CID 13331795
[(Z)-1-methoxy-2-phenylethenyl]sulfanylbenzene
CID 92010706
1-(1-Ethoxyethylsulfanyl)-2-(2-phenylethynyl)benzene
CID 154723548

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene?
The IUPAC name of [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene (CID 10641442) is [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene?
The canonical SMILES for [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene is CCO/C(=C(\C#Cc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene?
The InChIKey is CZBUSFYKAIJKHF-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H15F3OS/c1-2-23-18(19(20,21)22)17(24-16-11-7-4-8-12-16)14-13-15-9-5-3-6-10-15/h3-12H,2H2,1H3/b18-17+.
What are the key properties of [(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene?
[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene has a molecular weight of 348.39 g/mol, XLogP of 5.64, 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-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene is sourced from PubChem (CID 10641442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).