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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Related Compounds

trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
4-[5-(1,3-Dioxan-2-yl)-2-fluorophenyl]benzonitrile
CID 166447444
p-Phenylbenzaldehyde diethyl acetal
CID 86173560
2-[4-[2-Fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-5-propyl-1,3-dioxane
CID 13548207
trans-2-(3,4-Difluorobiphenyl-4'-yl)-5-(3-fluoropropyl)-1,3-dioxane
CID 15180851
trans-5-(trans-4-Propylcyclohexyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxane
CID 15334834
2-(2-Fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]cyclohexyl]-1,3-dioxane
CID 18344135
2-(2-Fluoroethyl)-5-[4-[4-(methoxymethyl)phenyl]phenyl]-1,3-dioxane
CID 18344136
2-[4-[4-(2-Fluoroethyl)cyclohexyl]phenyl]-5-propyl-1,3-dioxane
CID 18344202
5-[2,2-Difluoro-2-(4-propylcyclohexyl)ethyl]-2-(4-ethyl-3-fluorophenyl)-1,3-dioxane
CID 18344405
2-[4-(3-Fluoro-4-prop-1-ynylphenyl)phenyl]-5-propyl-1,3-dioxane
CID 18653647

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).