3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

C15H15F3O2S — CID 14348012

IUPAC3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)11-1-3-14(4-2-11)21-6-5-10-7-12(19)9-13(20)8-10/h1-4,9-10,19H,5-8H2
InChIKeyRXAIWZDLAIAPFL-UHFFFAOYSA-N
MW316.34 g/mol
LogP4.61
Rot. Bonds4

About 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one

3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 14348012) has the molecular formula C15H15F3O2S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
PubChem CID14348012
Molecular FormulaC15H15F3O2S
Molecular Weight316.34 g/mol
Exact Mass316.07
IUPAC Name3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
SMILESO=C1C=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H15F3O2S/c16-15(17,18)11-1-3-14(4-2-11)21-6-5-10-7-12(19)9-13(20)8-10/h1-4,9-10,19H,5-8H2
InChIKeyRXAIWZDLAIAPFL-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one (CID 14348012) is 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is O=C1C=C(O)CC(CCSc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is RXAIWZDLAIAPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O2S/c16-15(17,18)11-1-3-14(4-2-11)21-6-5-10-7-12(19)9-13(20)8-10/h1-4,9-10,19H,5-8H2.
What are the key properties of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one?
3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 316.34 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14348012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).