difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane

C18H19F3O2S2 — CID 20692936

IUPACdifluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane
SMILESCSC1COC(/C=C/C=C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1
InChIInChI=1S/C18H19F3O2S2/c1-24-15-12-22-17(23-13-15)7-5-3-2-4-6-14-8-10-16(11-9-14)25(21)18(19)20/h2-11,15,17H,12-13H2,1H3/b3-2+,6-4+,7-5+
InChIKeyVBXYBHOHBRDAQT-NYYLHBDNSA-N
MW388.48 g/mol
LogP5.46
Rot. Bonds6

About difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane

difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane (PubChem CID 20692936) has the molecular formula C18H19F3O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane.

Molecular Properties

Compound Namedifluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane
PubChem CID20692936
Molecular FormulaC18H19F3O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Namedifluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane
SMILESCSC1COC(/C=C/C=C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1
InChIInChI=1S/C18H19F3O2S2/c1-24-15-12-22-17(23-13-15)7-5-3-2-4-6-14-8-10-16(11-9-14)25(21)18(19)20/h2-11,15,17H,12-13H2,1H3/b3-2+,6-4+,7-5+
InChIKeyVBXYBHOHBRDAQT-NYYLHBDNSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-lambda4-sulfane
CID 20692930
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-lambda4-sulfane
CID 20692931
5-methylsulfanyl-2-[(E)-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl]-1,3-dioxane
CID 20692988
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxane
CID 20693006
5-methylsulfanyl-2-[(E)-2-[4-(trifluoromethylsulfonyl)phenyl]ethenyl]-1,3-dioxane
CID 20693009
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693030
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-1,3-dioxane
CID 20693033

Frequently Asked Questions

What is the IUPAC name of difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane?
The IUPAC name of difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane (CID 20692936) is difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane.
What is the SMILES notation for difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane?
The canonical SMILES for difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane is CSC1COC(/C=C/C=C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1.
What is the InChIKey of difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane?
The InChIKey is VBXYBHOHBRDAQT-NYYLHBDNSA-N. The full InChI is InChI=1S/C18H19F3O2S2/c1-24-15-12-22-17(23-13-15)7-5-3-2-4-6-14-8-10-16(11-9-14)25(21)18(19)20/h2-11,15,17H,12-13H2,1H3/b3-2+,6-4+,7-5+.
What are the key properties of difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane?
difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane has a molecular weight of 388.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylidene-fluoro-[4-[(1E,3E,5E)-6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-λ4-sulfane is sourced from PubChem (CID 20692936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).