2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

C27H35FO2S — CID 118594230

IUPAC2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(c3ccc(-c4ccc(SCC)cc4)cc3)CC2)OC1
InChIInChI=1S/C27H35FO2S/c1-3-17-27(28)18-29-26(30-19-27)24-11-9-22(10-12-24)20-5-7-21(8-6-20)23-13-15-25(16-14-23)31-4-2/h5-8,13-16,22,24,26H,3-4,9-12,17-19H2,1-2H3
InChIKeyWZZYNHCGLPGKBC-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.62
Rot. Bonds7

About 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane

2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (PubChem CID 118594230) has the molecular formula C27H35FO2S and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
PubChem CID118594230
Molecular FormulaC27H35FO2S
Molecular Weight442.64 g/mol
Exact Mass442.23
IUPAC Name2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane
SMILESCCCC1(F)COC(C2CCC(c3ccc(-c4ccc(SCC)cc4)cc3)CC2)OC1
InChIInChI=1S/C27H35FO2S/c1-3-17-27(28)18-29-26(30-19-27)24-11-9-22(10-12-24)20-5-7-21(8-6-20)23-13-15-25(16-14-23)31-4-2/h5-8,13-16,22,24,26H,3-4,9-12,17-19H2,1-2H3
InChIKeyWZZYNHCGLPGKBC-UHFFFAOYSA-N
XLogP7.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The IUPAC name of 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane (CID 118594230) is 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is CCCC1(F)COC(C2CCC(c3ccc(-c4ccc(SCC)cc4)cc3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
The InChIKey is WZZYNHCGLPGKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO2S/c1-3-17-27(28)18-29-26(30-19-27)24-11-9-22(10-12-24)20-5-7-21(8-6-20)23-13-15-25(16-14-23)31-4-2/h5-8,13-16,22,24,26H,3-4,9-12,17-19H2,1-2H3.
What are the key properties of 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane?
2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane has a molecular weight of 442.64 g/mol, XLogP of 7.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethylsulfanylphenyl)phenyl]cyclohexyl]-5-fluoro-5-propyl-1,3-dioxane is sourced from PubChem (CID 118594230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).