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

C15H16F2O2S — CID 20692921

IUPAC2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2ccc(F)cc2F)OC1
InChIInChI=1S/C15H16F2O2S/c1-20-13-9-18-15(19-10-13)5-3-2-4-11-6-7-12(16)8-14(11)17/h2-8,13,15H,9-10H2,1H3/b4-2+,5-3+
InChIKeyFIFNHJNYWPRSCU-ZUVMSYQZSA-N
MW298.35 g/mol
LogP3.64
Rot. Bonds4

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

2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane (PubChem CID 20692921) has the molecular formula C15H16F2O2S and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
PubChem CID20692921
Molecular FormulaC15H16F2O2S
Molecular Weight298.35 g/mol
Exact Mass298.08
IUPAC Name2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/C=C/c2ccc(F)cc2F)OC1
InChIInChI=1S/C15H16F2O2S/c1-20-13-9-18-15(19-10-13)5-3-2-4-11-6-7-12(16)8-14(11)17/h2-8,13,15H,9-10H2,1H3/b4-2+,5-3+
InChIKeyFIFNHJNYWPRSCU-ZUVMSYQZSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
3,3-Diethoxypropylsulfanylmethylbenzene
CID 10610987
[(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-(2,4-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-oxathiane
CID 20692873
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The IUPAC name of 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane (CID 20692921) is 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane.
What is the SMILES notation for 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The canonical SMILES for 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane is CSC1COC(/C=C/C=C/c2ccc(F)cc2F)OC1.
What is the InChIKey of 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
The InChIKey is FIFNHJNYWPRSCU-ZUVMSYQZSA-N. The full InChI is InChI=1S/C15H16F2O2S/c1-20-13-9-18-15(19-10-13)5-3-2-4-11-6-7-12(16)8-14(11)17/h2-8,13,15H,9-10H2,1H3/b4-2+,5-3+.
What are the key properties of 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane?
2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane has a molecular weight of 298.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(2,4-difluorophenyl)buta-1,3-dienyl]-5-methylsulfanyl-1,3-dioxane is sourced from PubChem (CID 20692921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).