5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane

C21H29FO2S — CID 118594127

IUPAC5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane
SMILESC=CCSc1ccc(C2CCC(C3OCC(F)(CC)CO3)CC2)cc1
InChIInChI=1S/C21H29FO2S/c1-3-13-25-19-11-9-17(10-12-19)16-5-7-18(8-6-16)20-23-14-21(22,4-2)15-24-20/h3,9-12,16,18,20H,1,4-8,13-15H2,2H3
InChIKeyUAMBINMUOQRTPJ-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.73
Rot. Bonds6

About 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane

5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane (PubChem CID 118594127) has the molecular formula C21H29FO2S and a molecular weight of 364.53 g/mol. Its IUPAC name is 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane.

Molecular Properties

Compound Name5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane
PubChem CID118594127
Molecular FormulaC21H29FO2S
Molecular Weight364.53 g/mol
Exact Mass364.19
IUPAC Name5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane
SMILESC=CCSc1ccc(C2CCC(C3OCC(F)(CC)CO3)CC2)cc1
InChIInChI=1S/C21H29FO2S/c1-3-13-25-19-11-9-17(10-12-19)16-5-7-18(8-6-16)20-23-14-21(22,4-2)15-24-20/h3,9-12,16,18,20H,1,4-8,13-15H2,2H3
InChIKeyUAMBINMUOQRTPJ-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane?
The IUPAC name of 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane (CID 118594127) is 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane.
What is the SMILES notation for 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane?
The canonical SMILES for 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane is C=CCSc1ccc(C2CCC(C3OCC(F)(CC)CO3)CC2)cc1.
What is the InChIKey of 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane?
The InChIKey is UAMBINMUOQRTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FO2S/c1-3-13-25-19-11-9-17(10-12-19)16-5-7-18(8-6-16)20-23-14-21(22,4-2)15-24-20/h3,9-12,16,18,20H,1,4-8,13-15H2,2H3.
What are the key properties of 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane?
5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane has a molecular weight of 364.53 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-fluoro-2-[4-(4-prop-2-enylsulfanylphenyl)cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 118594127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).