2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol

C17H12F6O3S — CID 129171096

IUPAC2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFc1cc(-c2c(F)cc(C3OCC(S)CO3)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C17H12F6O3S/c18-11-3-8(1-2-14(11)26-17(21,22)23)15-12(19)4-9(5-13(15)20)16-24-6-10(27)7-25-16/h1-5,10,16,27H,6-7H2
InChIKeyPIIINBZOJDMXEH-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.01
Rot. Bonds3

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

2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol (PubChem CID 129171096) has the molecular formula C17H12F6O3S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
PubChem CID129171096
Molecular FormulaC17H12F6O3S
Molecular Weight410.34 g/mol
Exact Mass410.04
IUPAC Name2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFc1cc(-c2c(F)cc(C3OCC(S)CO3)cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C17H12F6O3S/c18-11-3-8(1-2-14(11)26-17(21,22)23)15-12(19)4-9(5-13(15)20)16-24-6-10(27)7-25-16/h1-5,10,16,27H,6-7H2
InChIKeyPIIINBZOJDMXEH-UHFFFAOYSA-N
XLogP5.01
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol (CID 129171096) is 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol is Fc1cc(-c2c(F)cc(C3OCC(S)CO3)cc2F)ccc1OC(F)(F)F.
What is the InChIKey of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The InChIKey is PIIINBZOJDMXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3S/c18-11-3-8(1-2-14(11)26-17(21,22)23)15-12(19)4-9(5-13(15)20)16-24-6-10(27)7-25-16/h1-5,10,16,27H,6-7H2.
What are the key properties of 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol has a molecular weight of 410.34 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 129171096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).