(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol

C14H13F3O2S — CID 10709466

IUPAC(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
SMILESCCO/C(=C(\C#CCO)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O2S/c1-2-19-13(14(15,16)17)12(9-6-10-18)20-11-7-4-3-5-8-11/h3-5,7-8,18H,2,10H2,1H3/b13-12+
InChIKeyHZGJEFGHHNXHOO-OUKQBFOZSA-N
MW302.32 g/mol
LogP3.58
Rot. Bonds4

About (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol

(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol (PubChem CID 10709466) has the molecular formula C14H13F3O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol.

Molecular Properties

Compound Name(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
PubChem CID10709466
Molecular FormulaC14H13F3O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol
SMILESCCO/C(=C(\C#CCO)Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H13F3O2S/c1-2-19-13(14(15,16)17)12(9-6-10-18)20-11-7-4-3-5-8-11/h3-5,7-8,18H,2,10H2,1H3/b13-12+
InChIKeyHZGJEFGHHNXHOO-OUKQBFOZSA-N
XLogP3.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10800553
2-(Phenylthio)-2,2-difluoroethanol
CID 51033051
(2S)-1,1,1-trifluoro-3-(phenylsulfanyl)-2-propanol
CID 1481596
[(E)-2-ethoxy-1,1,1-trifluoronon-2-en-4-yn-3-yl]sulfanylbenzene
CID 10520331
[(Z)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 10616154
[(E)-2-ethoxy-1,1,1-trifluoro-6,6-dimethylhept-2-en-4-yn-3-yl]sulfanylbenzene
CID 10782507
[(E)-4-ethoxy-5,5,5-trifluoro-3-phenylsulfanylpent-3-en-1-ynyl]-trimethylsilane
CID 10783669
(Z)-3,4-difluoro-4-phenylsulfanylbut-3-en-2-ol
CID 13492169
[(E)-1-bromo-2-ethoxy-3,3,3-trifluoroprop-1-enyl]sulfanylbenzene
CID 100949086
[1,1,2-Trifluoro-2-[1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]sulfanylbenzene
CID 134920795
[(E)-2-ethoxy-3,3,3-trifluoro-1-methylsulfanylprop-1-enyl]sulfanylbenzene
CID 10589891
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324

Frequently Asked Questions

What is the IUPAC name of (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol?
The IUPAC name of (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol (CID 10709466) is (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol.
What is the SMILES notation for (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol?
The canonical SMILES for (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol is CCO/C(=C(\C#CCO)Sc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol?
The InChIKey is HZGJEFGHHNXHOO-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H13F3O2S/c1-2-19-13(14(15,16)17)12(9-6-10-18)20-11-7-4-3-5-8-11/h3-5,7-8,18H,2,10H2,1H3/b13-12+.
What are the key properties of (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol?
(E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol has a molecular weight of 302.32 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-ethoxy-6,6,6-trifluoro-4-phenylsulfanylhex-4-en-2-yn-1-ol is sourced from PubChem (CID 10709466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).