[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene

C18H17F3OS — CID 10712042

IUPAC[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
SMILESCCO/C(=C(\Cc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3OS/c1-2-22-17(18(19,20)21)16(13-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/b17-16+
InChIKeyJSBREXPIZBHWFZ-WUKNDPDISA-N
MW338.39 g/mol
LogP5.83
Rot. Bonds6

About [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene

[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene (PubChem CID 10712042) has the molecular formula C18H17F3OS and a molecular weight of 338.39 g/mol. Its IUPAC name is [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
PubChem CID10712042
Molecular FormulaC18H17F3OS
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Name[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
SMILESCCO/C(=C(\Cc1ccccc1)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3OS/c1-2-22-17(18(19,20)21)16(13-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/b17-16+
InChIKeyJSBREXPIZBHWFZ-WUKNDPDISA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.39
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
(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
[(Z)-1-(benzenesulfonyl)-2-ethoxyethenyl]benzene
CID 15309666
(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-2-methylsulfanylbut-2-enyl]benzene
CID 10660077
1-Methyl-4-[4-[2-(trifluoromethoxy)ethyl]phenyl]sulfanylbenzene
CID 20735237
1-(2-Propoxyethylsulfanyl)-4-(trifluoromethyl)benzene
CID 23560315
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
CID 138546524
[4-(Benzenesulfinyl)-4,4-difluorobutyl]benzene
CID 150465846
9-(Methoxymethylidene)-2-(trifluoromethyl)thioxanthene
CID 154191941

Frequently Asked Questions

What is the IUPAC name of [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene?
The IUPAC name of [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene (CID 10712042) is [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene.
What is the SMILES notation for [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene?
The canonical SMILES for [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene is CCO/C(=C(\Cc1ccccc1)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene?
The InChIKey is JSBREXPIZBHWFZ-WUKNDPDISA-N. The full InChI is InChI=1S/C18H17F3OS/c1-2-22-17(18(19,20)21)16(13-14-9-5-3-6-10-14)23-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3/b17-16+.
What are the key properties of [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene?
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene has a molecular weight of 338.39 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 10712042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).