2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol

C23H16F6O2S — CID 134447882

IUPAC2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFc1cc(-c2ccc(C3OCC(S)CO3)cc2)ccc1-c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H16F6O2S/c24-18-7-14(12-1-3-13(4-2-12)22-30-10-16(32)11-31-22)5-6-17(18)15-8-19(25)21(20(26)9-15)23(27,28)29/h1-9,16,22,32H,10-11H2
InChIKeyDXOHSBUFXVWFHE-UHFFFAOYSA-N
MW470.43 g/mol
LogP6.80
Rot. Bonds3

About 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol

2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol (PubChem CID 134447882) has the molecular formula C23H16F6O2S and a molecular weight of 470.43 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
PubChem CID134447882
Molecular FormulaC23H16F6O2S
Molecular Weight470.43 g/mol
Exact Mass470.08
IUPAC Name2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFc1cc(-c2ccc(C3OCC(S)CO3)cc2)ccc1-c1cc(F)c(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H16F6O2S/c24-18-7-14(12-1-3-13(4-2-12)22-30-10-16(32)11-31-22)5-6-17(18)15-8-19(25)21(20(26)9-15)23(27,28)29/h1-9,16,22,32H,10-11H2
InChIKeyDXOHSBUFXVWFHE-UHFFFAOYSA-N
XLogP6.80
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.43
LogP ≤ 56.80
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-dioxane-5-thiol
CID 135161744
2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
CID 129171150
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene
CID 145464175
1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(trifluoromethyl)benzene;methane
CID 159994488
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-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 129170938
1,3-difluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 147843126
(2S,3R,5S)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-3-fluoro-5-methyloxane
CID 88941509
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59329518
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-hexyl-1,3-dioxane
CID 59328997
2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]phenyl]-5-heptyl-1,3-dioxane
CID 59328763

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol (CID 134447882) is 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol is Fc1cc(-c2ccc(C3OCC(S)CO3)cc2)ccc1-c1cc(F)c(C(F)(F)F)c(F)c1.
What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol?
The InChIKey is DXOHSBUFXVWFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6O2S/c24-18-7-14(12-1-3-13(4-2-12)22-30-10-16(32)11-31-22)5-6-17(18)15-8-19(25)21(20(26)9-15)23(27,28)29/h1-9,16,22,32H,10-11H2.
What are the key properties of 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol?
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol has a molecular weight of 470.43 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 134447882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).