2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane

C15H19F3O2S — CID 118593914

IUPAC2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(SCC)c(F)c2F)OC1
InChIInChI=1S/C15H19F3O2S/c1-3-7-15(18)8-19-14(20-9-15)10-5-6-11(21-4-2)13(17)12(10)16/h5-6,14H,3-4,7-9H2,1-2H3
InChIKeyNPXMGDUKBMHYHA-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.63
Rot. Bonds5

About 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane

2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118593914) has the molecular formula C15H19F3O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118593914
Molecular FormulaC15H19F3O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(SCC)c(F)c2F)OC1
InChIInChI=1S/C15H19F3O2S/c1-3-7-15(18)8-19-14(20-9-15)10-5-6-11(21-4-2)13(17)12(10)16/h5-6,14H,3-4,7-9H2,1-2H3
InChIKeyNPXMGDUKBMHYHA-UHFFFAOYSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane (CID 118593914) is 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(SCC)c(F)c2F)OC1.
What is the InChIKey of 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is NPXMGDUKBMHYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2S/c1-3-7-15(18)8-19-14(20-9-15)10-5-6-11(21-4-2)13(17)12(10)16/h5-6,14H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane?
2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 320.38 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanyl-2,3-difluorophenyl)-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118593914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).