5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane

C17H19F3O2S — CID 20693033

IUPAC5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H19F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h3-9,15-16H,10-11H2,1-2H3/b5-3+,12-4+
InChIKeyJWSAMUQOCXNUKR-KNHODELZSA-N
MW344.40 g/mol
LogP4.77
Rot. Bonds4

About 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane (PubChem CID 20693033) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
PubChem CID20693033
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C17H19F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h3-9,15-16H,10-11H2,1-2H3/b5-3+,12-4+
InChIKeyJWSAMUQOCXNUKR-KNHODELZSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
S-[2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] ethanethioate
CID 18363337
5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
CID 59972496
3-[4-(trifluoromethyl)phenyl]but-2-enal
CID 54172947
1-[(1E,3E)-1-ethenyl-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 145152074
2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692922
3-methyl-1-(1,2,4-triazol-1-yl)-2-[4-(trifluoromethyl)phenyl]-3-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363270
(E)-N-but-1-en-3-yn-2-yl-3-[4-(trifluoromethyl)phenyl]but-2-en-1-imine
CID 138483354
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxirane
CID 59001960
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
1-[3-[4-(trifluoromethyl)phenyl]but-2-enoyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 126767347
(3Z,5E)-3-[4-(trifluoromethyl)phenyl]hepta-3,5-dien-2-one
CID 141194637

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane (CID 20693033) is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane is CSC1COC(/C=C/C=C(\C)c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane?
The InChIKey is JWSAMUQOCXNUKR-KNHODELZSA-N. The full InChI is InChI=1S/C17H19F3O2S/c1-12(13-6-8-14(9-7-13)17(18,19)20)4-3-5-16-21-10-15(23-2)11-22-16/h3-9,15-16H,10-11H2,1-2H3/b5-3+,12-4+.
What are the key properties of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane?
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane has a molecular weight of 344.40 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane is sourced from PubChem (CID 20693033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).