2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C18H15FO2S — CID 118708896

IUPAC2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1
InChIInChI=1S/C18H15FO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2
InChIKeyHGIRWNJBKPQSOA-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.83
Rot. Bonds3

About 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708896) has the molecular formula C18H15FO2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708896
Molecular FormulaC18H15FO2S
Molecular Weight314.38 g/mol
Exact Mass314.08
IUPAC Name2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1
InChIInChI=1S/C18H15FO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2
InChIKeyHGIRWNJBKPQSOA-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708896) is 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is HGIRWNJBKPQSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO2S/c19-14-6-8-15(9-7-14)22-18-16(20)10-13(11-17(18)21)12-4-2-1-3-5-12/h1-9,13,20H,10-11H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 314.38 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).