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

C16H15FO2S — CID 129171150

IUPAC2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
SMILESFc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1
InChIInChI=1S/C16H15FO2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-18-9-15(20)10-19-16/h1-8,15-16,20H,9-10H2
InChIKeyKKEBFQAGLQNUBF-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.84
Rot. Bonds2

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

2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol (PubChem CID 129171150) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
PubChem CID129171150
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Name2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol
SMILESFc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1
InChIInChI=1S/C16H15FO2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-18-9-15(20)10-19-16/h1-8,15-16,20H,9-10H2
InChIKeyKKEBFQAGLQNUBF-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol (CID 129171150) is 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol is Fc1ccc(-c2ccc(C3OCC(S)CO3)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol?
The InChIKey is KKEBFQAGLQNUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2S/c17-14-7-5-12(6-8-14)11-1-3-13(4-2-11)16-18-9-15(20)10-19-16/h1-8,15-16,20H,9-10H2.
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol?
2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol has a molecular weight of 290.36 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]-1,3-dioxane-5-thiol is sourced from PubChem (CID 129171150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).