2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol

C22H16F4O2S — CID 135161744

IUPAC2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
SMILESFc1ccc(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc1F
InChIInChI=1S/C22H16F4O2S/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-27-10-15(29)11-28-22/h1-9,15,22,29H,10-11H2
InChIKeyYUUWELSEMSYEJD-UHFFFAOYSA-N
MW420.43 g/mol
LogP5.92
Rot. Bonds3

About 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol (PubChem CID 135161744) has the molecular formula C22H16F4O2S and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
PubChem CID135161744
Molecular FormulaC22H16F4O2S
Molecular Weight420.43 g/mol
Exact Mass420.08
IUPAC Name2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
SMILESFc1ccc(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc1F
InChIInChI=1S/C22H16F4O2S/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-27-10-15(29)11-28-22/h1-9,15,22,29H,10-11H2
InChIKeyYUUWELSEMSYEJD-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.43
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447938
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882
2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
CID 129171150
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
5-ethenyl-2-[3-fluoro-4-[3-fluoro-4-[4-(fluoromethyl)phenyl]phenyl]phenyl]-1,3-dioxane
CID 89129225
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 129171096
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]phenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentyl-1,3-dioxane
CID 59329563
2-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 140749866

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol (CID 135161744) is 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol is Fc1ccc(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc1F.
What is the InChIKey of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol?
The InChIKey is YUUWELSEMSYEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4O2S/c23-18-6-3-13(8-21(18)26)16-4-1-12(7-19(16)24)17-5-2-14(9-20(17)25)22-27-10-15(29)11-28-22/h1-9,15,22,29H,10-11H2.
What are the key properties of 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol?
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol has a molecular weight of 420.43 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 135161744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).