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

C17H15F3O3S — CID 129170938

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFC(F)(F)Oc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)23-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-21-9-15(24)10-22-16/h1-8,15-16,24H,9-10H2
InChIKeyWODVSNQLBMCGJB-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.60
Rot. Bonds3

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

2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol (PubChem CID 129170938) has the molecular formula C17H15F3O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
PubChem CID129170938
Molecular FormulaC17H15F3O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
SMILESFC(F)(F)Oc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1
InChIInChI=1S/C17H15F3O3S/c18-17(19,20)23-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-21-9-15(24)10-22-16/h1-8,15-16,24H,9-10H2
InChIKeyWODVSNQLBMCGJB-UHFFFAOYSA-N
XLogP4.60
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
CID 129171150
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol
CID 129171096
5-decyl-2-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 19436142
2-[4-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]phenyl]-1,3-dioxane-5-thiol
CID 134447882
2-(4-pent-4-enylphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-dioxane
CID 139780654
5-propyl-2-[2-[4-(trifluoromethoxy)phenyl]-1,3-dioxan-5-yl]-1,3-dioxane
CID 22876727
2-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenoxy]-difluoromethyl]phenyl]-5-[(E)-prop-1-enyl]-1,3-dioxane
CID 122577244
1-chloro-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]silinane
CID 123473619
(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102250030
3-[4-(trifluoromethoxy)phenyl]morpholine;hydrochloride
CID 154810211
2-[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane-5-thiol
CID 135161744
cis-(1R,2R)-2-[4-(trifluoromethoxy)phenyl]cyclopropan-1-amine
CID 51888219

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol (CID 129170938) is 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol is FC(F)(F)Oc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
The InChIKey is WODVSNQLBMCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3O3S/c18-17(19,20)23-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-21-9-15(24)10-22-16/h1-8,15-16,24H,9-10H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol?
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol has a molecular weight of 356.37 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 129170938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).