2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol

C23H17F5O2S — CID 134447938

IUPAC2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESCc1c(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc(F)c(F)c1F
InChIInChI=1S/C23H17F5O2S/c1-11-17(8-20(26)22(28)21(11)27)16-5-2-12(6-19(16)25)15-4-3-13(7-18(15)24)23-29-9-14(31)10-30-23/h2-8,14,23,31H,9-10H2,1H3
InChIKeyLVBDBMJGFPETDG-UHFFFAOYSA-N
MW452.44 g/mol
LogP6.37
Rot. Bonds3

About 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol

2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol (PubChem CID 134447938) has the molecular formula C23H17F5O2S and a molecular weight of 452.44 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
PubChem CID134447938
Molecular FormulaC23H17F5O2S
Molecular Weight452.44 g/mol
Exact Mass452.09
IUPAC Name2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESCc1c(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc(F)c(F)c1F
InChIInChI=1S/C23H17F5O2S/c1-11-17(8-20(26)22(28)21(11)27)16-5-2-12(6-19(16)25)15-4-3-13(7-18(15)24)23-29-9-14(31)10-30-23/h2-8,14,23,31H,9-10H2,1H3
InChIKeyLVBDBMJGFPETDG-UHFFFAOYSA-N
XLogP6.37
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.44
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol with MolForge

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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-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxan-5-amine
CID 129215343
2-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]-5-methyl-1,3-dioxane;ethane
CID 143091536
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-propyl-1,3-dioxane
CID 54250531
2-[4-[4-(3,5-difluoro-4-methylphenyl)-3-fluorophenyl]phenyl]-5-methyl-1,3-dioxane;ethane
CID 144548674
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-5-(methoxymethyl)-1,3-dioxane
CID 122500765
2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
CID 129171150
2-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 70950737
5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluoro-2-methylphenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-(cyclopropylmethyl)-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 168896952
2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxan-5-amine
CID 129171145
5-methyl-2-[4-(3,4,5-trifluorophenyl)phenyl]-1,3-dioxane
CID 145172621

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol (CID 134447938) is 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol is Cc1c(-c2ccc(-c3ccc(C4OCC(S)CO4)cc3F)cc2F)cc(F)c(F)c1F.
What is the InChIKey of 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol?
The InChIKey is LVBDBMJGFPETDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5O2S/c1-11-17(8-20(26)22(28)21(11)27)16-5-2-12(6-19(16)25)15-4-3-13(7-18(15)24)23-29-9-14(31)10-30-23/h2-8,14,23,31H,9-10H2,1H3.
What are the key properties of 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol?
2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol has a molecular weight of 452.44 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluoro-2-methylphenyl)phenyl]phenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 134447938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).