2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane

C13H14F2O2S — CID 20692877

IUPAC2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/c2cc(F)cc(F)c2)OC1
InChIInChI=1S/C13H14F2O2S/c1-18-12-7-16-13(17-8-12)3-2-9-4-10(14)6-11(15)5-9/h2-6,12-13H,7-8H2,1H3/b3-2+
InChIKeyUMGWEHHUONSHKA-NSCUHMNNSA-N
MW272.32 g/mol
LogP3.08
Rot. Bonds3

About 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane

2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane (PubChem CID 20692877) has the molecular formula C13H14F2O2S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
PubChem CID20692877
Molecular FormulaC13H14F2O2S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane
SMILESCSC1COC(/C=C/c2cc(F)cc(F)c2)OC1
InChIInChI=1S/C13H14F2O2S/c1-18-12-7-16-13(17-8-12)3-2-9-4-10(14)6-11(15)5-9/h2-6,12-13H,7-8H2,1H3/b3-2+
InChIKeyUMGWEHHUONSHKA-NSCUHMNNSA-N
XLogP3.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 5798746
[(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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane?
The IUPAC name of 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane (CID 20692877) is 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane.
What is the SMILES notation for 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane?
The canonical SMILES for 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane is CSC1COC(/C=C/c2cc(F)cc(F)c2)OC1.
What is the InChIKey of 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane?
The InChIKey is UMGWEHHUONSHKA-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14F2O2S/c1-18-12-7-16-13(17-8-12)3-2-9-4-10(14)6-11(15)5-9/h2-6,12-13H,7-8H2,1H3/b3-2+.
What are the key properties of 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane?
2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane has a molecular weight of 272.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,5-difluorophenyl)ethenyl]-5-methylsulfanyl-1,3-dioxane is sourced from PubChem (CID 20692877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).