difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane

C16H17F3O3S2 — CID 20693052

IUPACdifluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane
SMILESCSC1COC(/C=C/C=C/c2ccc(S(=O)(F)=C(F)F)cc2)OC1
InChIInChI=1S/C16H17F3O3S2/c1-23-13-10-21-15(22-11-13)5-3-2-4-12-6-8-14(9-7-12)24(19,20)16(17)18/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+
InChIKeyDMCIMWHBQLOMCZ-ZUVMSYQZSA-N
MW378.44 g/mol
LogP3.91
Rot. Bonds5

About difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane

difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane (PubChem CID 20693052) has the molecular formula C16H17F3O3S2 and a molecular weight of 378.44 g/mol. Its IUPAC name is difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane.

Molecular Properties

Compound Namedifluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane
PubChem CID20693052
Molecular FormulaC16H17F3O3S2
Molecular Weight378.44 g/mol
Exact Mass378.06
IUPAC Namedifluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane
SMILESCSC1COC(/C=C/C=C/c2ccc(S(=O)(F)=C(F)F)cc2)OC1
InChIInChI=1S/C16H17F3O3S2/c1-23-13-10-21-15(22-11-13)5-3-2-4-12-6-8-14(9-7-12)24(19,20)16(17)18/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+
InChIKeyDMCIMWHBQLOMCZ-ZUVMSYQZSA-N
XLogP3.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(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
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
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-[(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
5-methylsulfanyl-2-[(1E,3E)-4-[4-(trifluoromethylsulfonyl)phenyl]buta-1,3-dienyl]-1,3-dioxane
CID 20693034

Frequently Asked Questions

What is the IUPAC name of difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane?
The IUPAC name of difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane (CID 20693052) is difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane.
What is the SMILES notation for difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane?
The canonical SMILES for difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane is CSC1COC(/C=C/C=C/c2ccc(S(=O)(F)=C(F)F)cc2)OC1.
What is the InChIKey of difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane?
The InChIKey is DMCIMWHBQLOMCZ-ZUVMSYQZSA-N. The full InChI is InChI=1S/C16H17F3O3S2/c1-23-13-10-21-15(22-11-13)5-3-2-4-12-6-8-14(9-7-12)24(19,20)16(17)18/h2-9,13,15H,10-11H2,1H3/b4-2+,5-3+.
What are the key properties of difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane?
difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane has a molecular weight of 378.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylidene-fluoro-[4-[(1E,3E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-oxo-λ6-sulfane is sourced from PubChem (CID 20693052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).