difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane

C16H15F3O2S2 — CID 20692930

IUPACdifluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane
SMILESCSC1COC(C#C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1
InChIInChI=1S/C16H15F3O2S2/c1-22-13-10-20-15(21-11-13)5-3-2-4-12-6-8-14(9-7-12)23(19)16(17)18/h2,4,6-9,13,15H,10-11H2,1H3/b4-2+
InChIKeyCRAJHNGTPBAWHL-DUXPYHPUSA-N
MW360.42 g/mol
LogP4.35
Rot. Bonds3

About difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane

difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane (PubChem CID 20692930) has the molecular formula C16H15F3O2S2 and a molecular weight of 360.42 g/mol. Its IUPAC name is difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane.

Molecular Properties

Compound Namedifluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane
PubChem CID20692930
Molecular FormulaC16H15F3O2S2
Molecular Weight360.42 g/mol
Exact Mass360.05
IUPAC Namedifluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane
SMILESCSC1COC(C#C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1
InChIInChI=1S/C16H15F3O2S2/c1-22-13-10-20-15(21-11-13)5-3-2-4-12-6-8-14(9-7-12)23(19)16(17)18/h2,4,6-9,13,15H,10-11H2,1H3/b4-2+
InChIKeyCRAJHNGTPBAWHL-DUXPYHPUSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1,3-dioxane
CID 20693005
5-methylsulfanyl-2-[(E)-4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 20693029
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
Difluoromethylidene-fluoro-[4-[2-(5-methylsulfanyl-1,3-dioxan-2-yl)ethenyl]phenyl]-lambda4-sulfane
CID 73697013
Difluoromethylidene-fluoro-[4-[4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-lambda4-sulfane
CID 73697035
Difluoromethylidene-fluoro-[4-[4-(5-methylsulfanyl-1,3-dioxan-2-yl)buta-1,3-dienyl]phenyl]-lambda4-sulfane
CID 73697036
Difluoromethylidene-fluoro-[4-[6-(5-methylsulfanyl-1,3-dioxan-2-yl)hexa-1,3,5-trienyl]phenyl]-lambda4-sulfane
CID 73697041
5-Methylsulfanyl-2-[4-[4-(trifluoromethyl)phenyl]but-3-en-1-ynyl]-1,3-dioxane
CID 73697112

Frequently Asked Questions

What is the IUPAC name of difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane?
The IUPAC name of difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane (CID 20692930) is difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane.
What is the SMILES notation for difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane?
The canonical SMILES for difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane is CSC1COC(C#C/C=C/c2ccc(S(F)=C(F)F)cc2)OC1.
What is the InChIKey of difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane?
The InChIKey is CRAJHNGTPBAWHL-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H15F3O2S2/c1-22-13-10-20-15(21-11-13)5-3-2-4-12-6-8-14(9-7-12)23(19)16(17)18/h2,4,6-9,13,15H,10-11H2,1H3/b4-2+.
What are the key properties of difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane?
difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane has a molecular weight of 360.42 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethylidene-fluoro-[4-[(E)-4-(5-methylsulfanyl-1,3-dioxan-2-yl)but-1-en-3-ynyl]phenyl]-λ4-sulfane is sourced from PubChem (CID 20692930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).