(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol

C20H19F3O2S — CID 10523813

IUPAC(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O2S/c1-2-25-19(20(21,22)23)18(26-16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+
InChIKeyXBMLJKWROPYNGS-CDSOMVEVSA-N
MW380.43 g/mol
LogP5.66
Rot. Bonds7

About (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol

(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol (PubChem CID 10523813) has the molecular formula C20H19F3O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
PubChem CID10523813
Molecular FormulaC20H19F3O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H19F3O2S/c1-2-25-19(20(21,22)23)18(26-16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+
InChIKeyXBMLJKWROPYNGS-CDSOMVEVSA-N
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.43
LogP ≤ 55.66
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

[(E)-4-ethoxy-5,5,5-trifluoro-1-phenylpent-3-en-1-yn-3-yl]sulfanylbenzene
CID 10641442
(z)-3-Fluoro-4-phenyl-1-(p-tolylsulphonyl) but-3-en2-ol
CID 14641162
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 10502637
(E)-2-(benzenesulfonyl)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-1-ol
CID 10596293
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
CID 10626188
(E)-3-ethoxy-4,4,5,5,5-pentafluoro-1-phenyl-2-phenylsulfanylpent-2-en-1-ol
CID 10668922
[(E)-3-ethoxy-4,4,4-trifluoro-1-phenylbut-2-en-2-yl]sulfanylbenzene
CID 10712042
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
(1E,4E)-5-ethoxy-6,6,6-trifluoro-4-methylsulfanyl-1-phenylhexa-1,4-dien-3-ol
CID 10829347
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
CID 10854172
(E)-1,1-difluoro-4-phenyl-1-phenylsulfanylbut-3-en-2-ol
CID 11358302

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol?
The IUPAC name of (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol (CID 10523813) is (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol.
What is the SMILES notation for (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol?
The canonical SMILES for (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol is CCO/C(=C(/Sc1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)F.
What is the InChIKey of (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol?
The InChIKey is XBMLJKWROPYNGS-CDSOMVEVSA-N. The full InChI is InChI=1S/C20H19F3O2S/c1-2-25-19(20(21,22)23)18(26-16-11-7-4-8-12-16)17(24)14-13-15-9-5-3-6-10-15/h3-14,17,24H,2H2,1H3/b14-13+,19-18+.
What are the key properties of (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol?
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol has a molecular weight of 380.43 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol is sourced from PubChem (CID 10523813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).