5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane

C18H19F3O2S — CID 59972496

IUPAC5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C#CCCc2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H19F3O2S/c1-24-16-12-22-17(23-13-16)7-5-3-2-4-6-14-8-10-15(11-9-14)18(19,20)21/h5,7-11,16-17H,4,6,12-13H2,1H3/b7-5+
InChIKeyWARHWCTWXLELPU-FNORWQNLSA-N
MW356.41 g/mol
LogP4.30
Rot. Bonds4

About 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane

5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane (PubChem CID 59972496) has the molecular formula C18H19F3O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
PubChem CID59972496
Molecular FormulaC18H19F3O2S
Molecular Weight356.41 g/mol
Exact Mass356.11
IUPAC Name5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C#CCCc2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H19F3O2S/c1-24-16-12-22-17(23-13-16)7-5-3-2-4-6-14-8-10-15(11-9-14)18(19,20)21/h5,7-11,16-17H,4,6,12-13H2,1H3/b7-5+
InChIKeyWARHWCTWXLELPU-FNORWQNLSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033
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
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363336
3-[4-(1,1-difluoroethyl)phenyl]propanenitrile
CID 116991828
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
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
4-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1,3-oxazole
CID 151280962
3-methylsulfanyl-8-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-8-azabicyclo[3.2.1]octane
CID 90616201
2-[(1E,3E)-4-[3-fluoro-5-(trifluoromethoxy)phenyl]buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692922
2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]oxirane
CID 59001960

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane (CID 59972496) is 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane is CSC1COC(/C=C/C#CCCc2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane?
The InChIKey is WARHWCTWXLELPU-FNORWQNLSA-N. The full InChI is InChI=1S/C18H19F3O2S/c1-24-16-12-22-17(23-13-16)7-5-3-2-4-6-14-8-10-15(11-9-14)18(19,20)21/h5,7-11,16-17H,4,6,12-13H2,1H3/b7-5+.
What are the key properties of 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane?
5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane has a molecular weight of 356.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(E)-6-[4-(trifluoromethyl)phenyl]hex-1-en-3-ynyl]-1,3-dioxane is sourced from PubChem (CID 59972496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).