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

C18H17F3O2S — CID 20693044

IUPAC5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C#C/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H17F3O2S/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/h4-11,16-17H,12-13H2,1H3/b6-4+,7-5+
InChIKeyPQUNWMDYDDEVHJ-YDFGWWAZSA-N
MW354.39 g/mol
LogP4.38
Rot. Bonds3

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

5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane (PubChem CID 20693044) has the molecular formula C18H17F3O2S and a molecular weight of 354.39 g/mol. Its IUPAC name is 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane.

Molecular Properties

Compound Name5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane
PubChem CID20693044
Molecular FormulaC18H17F3O2S
Molecular Weight354.39 g/mol
Exact Mass354.09
IUPAC Name5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane
SMILESCSC1COC(/C=C/C#C/C=C/c2ccc(C(F)(F)F)cc2)OC1
InChIInChI=1S/C18H17F3O2S/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/h4-11,16-17H,12-13H2,1H3/b6-4+,7-5+
InChIKeyPQUNWMDYDDEVHJ-YDFGWWAZSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.38
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

[(Z)-3,3-diethoxy-4,4,4-trifluoro-2-methylsulfanylbut-1-enyl]benzene
CID 100949766
trans-5-(acetylthio)-2-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]-1,3-dioxane
CID 15908214
trans-5-(acetylthio)-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]-1,3-butadien-1-yl]-1,3-dioxane
CID 18363337
2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
CID 20692877
difluoromethylidene-fluoro-[4-[(E)-2-(5-methylsulfanyl-1,3-dioxan-2-yl)ethenyl]phenyl]-lambda4-sulfane
CID 20692890
2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
CID 20692921
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)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
5-Methylsulfanyl-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
CID 20693005
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxane
CID 20693006
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 20693029

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane?
The IUPAC name of 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane (CID 20693044) is 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane.
What is the SMILES notation for 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane?
The canonical SMILES for 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane is CSC1COC(/C=C/C#C/C=C/c2ccc(C(F)(F)F)cc2)OC1.
What is the InChIKey of 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane?
The InChIKey is PQUNWMDYDDEVHJ-YDFGWWAZSA-N. The full InChI is InChI=1S/C18H17F3O2S/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/h4-11,16-17H,12-13H2,1H3/b6-4+,7-5+.
What are the key properties of 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane?
5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane has a molecular weight of 354.39 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-[(1E,5E)-6-[4-(trifluoromethyl)phenyl]hexa-1,5-dien-3-ynyl]-1,3-dioxane is sourced from PubChem (CID 20693044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).