5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C14H15FO2S — CID 71109912

IUPAC5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO2S/c15-11-1-3-14(4-2-11)18-6-5-10-7-12(16)9-13(17)8-10/h1-4,9-10,16H,5-8H2
InChIKeyYXUNUCJSIRPVMO-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.73
Rot. Bonds4

About 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 71109912) has the molecular formula C14H15FO2S and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID71109912
Molecular FormulaC14H15FO2S
Molecular Weight266.34 g/mol
Exact Mass266.08
IUPAC Name5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(F)cc2)C1
InChIInChI=1S/C14H15FO2S/c15-11-1-3-14(4-2-11)18-6-5-10-7-12(16)9-13(17)8-10/h1-4,9-10,16H,5-8H2
InChIKeyYXUNUCJSIRPVMO-UHFFFAOYSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5,5-dimethyl-2-(phenylthio)cyclohex-2-en-1-one
CID 2729649
2-(2-Fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708872
2-(3-Fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708886
2-(4-Fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708896
3-Hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 14348012
3-Hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one
CID 14348013
3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 14348014
2-(p-Fluorobenzylthio)-3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one
CID 21555232
2-Acetyl-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 67878600
3-Hydroxy-5-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71109844
3-Hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 71109924
3-Hydroxy-5-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110155

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 71109912) is 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is O=C1C=C(O)CC(CCSc2ccc(F)cc2)C1.
What is the InChIKey of 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is YXUNUCJSIRPVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO2S/c15-11-1-3-14(4-2-11)18-6-5-10-7-12(16)9-13(17)8-10/h1-4,9-10,16H,5-8H2.
What are the key properties of 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71109912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).