5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione

C22H24F2O6S — CID 102218531

IUPAC5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(=S)OCC2(F)F)cc1
InChIInChI=1S/C22H24F2O6S/c1-25-18-7-3-16(4-8-18)11-27-13-21(22(23,24)15-29-20(31)30-21)14-28-12-17-5-9-19(26-2)10-6-17/h3-10H,11-15H2,1-2H3
InChIKeyYYCCLXVWXVZAIF-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.14
Rot. Bonds10

About 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione

5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione (PubChem CID 102218531) has the molecular formula C22H24F2O6S and a molecular weight of 454.49 g/mol. Its IUPAC name is 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione.

Molecular Properties

Compound Name5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione
PubChem CID102218531
Molecular FormulaC22H24F2O6S
Molecular Weight454.49 g/mol
Exact Mass454.13
IUPAC Name5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione
SMILESCOc1ccc(COCC2(COCc3ccc(OC)cc3)OC(=S)OCC2(F)F)cc1
InChIInChI=1S/C22H24F2O6S/c1-25-18-7-3-16(4-8-18)11-27-13-21(22(23,24)15-29-20(31)30-21)14-28-12-17-5-9-19(26-2)10-6-17/h3-10H,11-15H2,1-2H3
InChIKeyYYCCLXVWXVZAIF-UHFFFAOYSA-N
XLogP4.14
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione?
The IUPAC name of 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione (CID 102218531) is 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione.
What is the SMILES notation for 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione?
The canonical SMILES for 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione is COc1ccc(COCC2(COCc3ccc(OC)cc3)OC(=S)OCC2(F)F)cc1.
What is the InChIKey of 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione?
The InChIKey is YYCCLXVWXVZAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2O6S/c1-25-18-7-3-16(4-8-18)11-27-13-21(22(23,24)15-29-20(31)30-21)14-28-12-17-5-9-19(26-2)10-6-17/h3-10H,11-15H2,1-2H3.
What are the key properties of 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione?
5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione has a molecular weight of 454.49 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-4,4-bis[(4-methoxyphenyl)methoxymethyl]-1,3-dioxane-2-thione is sourced from PubChem (CID 102218531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).