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

C16H17F3O4S2 — CID 20693034

IUPAC5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2ccc(S(=O)(=O)C(F)(F)F)cc2)OC1
InChIInChI=1S/C16H17F3O4S2/c1-24-13-10-22-15(23-11-13)5-3-2-4-12-6-8-14(9-7-12)25(20,21)16(17,18)19/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+
InChIKeyZBFVNMURKQODLI-ZUVMSYQZSA-N
MW394.44 g/mol
LogP3.65
Rot. Bonds5

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

5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane (PubChem CID 20693034) has the molecular formula C16H17F3O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
PubChem CID20693034
Molecular FormulaC16H17F3O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2ccc(S(=O)(=O)C(F)(F)F)cc2)OC1
InChIInChI=1S/C16H17F3O4S2/c1-24-13-10-22-15(23-11-13)5-3-2-4-12-6-8-14(9-7-12)25(20,21)16(17,18)19/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+
InChIKeyZBFVNMURKQODLI-ZUVMSYQZSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-Fluoro-3-(methoxymethoxy)propyl]sulfonyl-4-methylbenzene
CID 121011793
1-[(E)-1-fluoro-3-(methoxymethoxy)prop-1-enyl]sulfonyl-4-methylbenzene
CID 134921021
1-[1-Fluoro-3-(methoxymethoxy)-2-methylsulfanylpropyl]sulfonyl-4-methylbenzene
CID 134875906
[(2S,4R)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
CID 18394409
difluoromethylidene-fluoro-[4-[(E)-2-(5-methylsulfanyl-1,3-dioxan-2-yl)ethenyl]phenyl]-lambda4-sulfane
CID 20692890
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-lambda4-sulfane
CID 20692931
difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-lambda4-sulfane
CID 20692936
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-dioxane
CID 20693009
difluoromethylidene-fluoro-[4-[(E)-2-(5-methylsulfanyl-1,3-dioxan-2-yl)ethenyl]phenyl]-oxo-lambda6-sulfane
CID 20693051
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-lambda6-sulfane
CID 20693052
[2-[(1E,3E)-4-[4-(trifluoromethyl)cyclohexyl]buta-1,3-dienyl]-1,3-dioxan-5-yl] 4-methylbenzenesulfonate
CID 20696709
[(2S,4R)-2-[4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxan-4-yl] 4-methylbenzenesulfonate
CID 54237510

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane (CID 20693034) is 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane is CSC1COC(/C=C/C=C/c2ccc(S(=O)(=O)C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane?
The InChIKey is ZBFVNMURKQODLI-ZUVMSYQZSA-N. The full InChI is InChI=1S/C16H17F3O4S2/c1-24-13-10-22-15(23-11-13)5-3-2-4-12-6-8-14(9-7-12)25(20,21)16(17,18)19/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+.
What are the key properties of 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane?
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane has a molecular weight of 394.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane is sourced from PubChem (CID 20693034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).