(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol

C18H17F3O2S — CID 10808034

IUPAC(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3O2S/c1-2-23-17(18(19,20)21)16(24-14-11-7-4-8-12-14)15(22)13-9-5-3-6-10-13/h3-12,15,22H,2H2,1H3/b17-16+
InChIKeyUYYOYFLVKAMMPF-WUKNDPDISA-N
MW354.39 g/mol
LogP5.32
Rot. Bonds6

About (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol

(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol (PubChem CID 10808034) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol
PubChem CID10808034
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3O2S/c1-2-23-17(18(19,20)21)16(24-14-11-7-4-8-12-14)15(22)13-9-5-3-6-10-13/h3-12,15,22H,2H2,1H3/b17-16+
InChIKeyUYYOYFLVKAMMPF-WUKNDPDISA-N
XLogP5.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.39
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-(4-(p-tolylthio)phenyl)propan-2-ol
CID 52949995
1-(4-Fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968616
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
4-Fluoro-4'-(methylthio)benzhydrol
CID 2759039
1-{4-[(Trifluoromethyl)sulfanyl]phenyl}ethan-1-ol
CID 63896063
1-(4-Phenylsulfanylphenyl)ethanol
CID 238613
1-Phenyl-2-(phenylthio)ethanol
CID 11117871
1-Phenyl-3-(phenylthio)propan-1-ol
CID 12488334
(1R)-1-phenyl-3-phenylsulfanylpropan-1-ol
CID 93514489
2,2-Difluoro-1-(4-methylphenyl)-2-phenylsulfonylethanol
CID 14291991
(1R)-1-[4-(phenylsulfanyl)phenyl]ethan-1-ol
CID 63812905
(1S)-1-(4-(phenylsulfanyl)phenyl)ethan-1-ol
CID 78951886

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol?
The IUPAC name of (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol (CID 10808034) is (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol.
What is the SMILES notation for (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol?
The canonical SMILES for (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol is CCO/C(=C(/Sc1ccccc1)C(O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol?
The InChIKey is UYYOYFLVKAMMPF-WUKNDPDISA-N. The full InChI is InChI=1S/C18H17F3O2S/c1-2-23-17(18(19,20)21)16(24-14-11-7-4-8-12-14)15(22)13-9-5-3-6-10-13/h3-12,15,22H,2H2,1H3/b17-16+.
What are the key properties of (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol?
(E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol has a molecular weight of 354.39 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxy-4,4,4-trifluoro-1-phenyl-2-phenylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 10808034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).