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

C15H21FO2S — CID 118593943

IUPAC2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(SCC)cc2)OC1
InChIInChI=1S/C15H21FO2S/c1-3-9-15(16)10-17-14(18-11-15)12-5-7-13(8-6-12)19-4-2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyZVOUCVTUBUJCRF-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.35
Rot. Bonds5

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

2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118593943) has the molecular formula C15H21FO2S and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118593943
Molecular FormulaC15H21FO2S
Molecular Weight284.40 g/mol
Exact Mass284.12
IUPAC Name2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(c2ccc(SCC)cc2)OC1
InChIInChI=1S/C15H21FO2S/c1-3-9-15(16)10-17-14(18-11-15)12-5-7-13(8-6-12)19-4-2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyZVOUCVTUBUJCRF-UHFFFAOYSA-N
XLogP4.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane (CID 118593943) is 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(c2ccc(SCC)cc2)OC1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is ZVOUCVTUBUJCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO2S/c1-3-9-15(16)10-17-14(18-11-15)12-5-7-13(8-6-12)19-4-2/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane?
2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 284.40 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118593943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).