3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one

C19H15F3O2S — CID 118708890

IUPAC3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S/c20-19(21,22)14-7-4-8-15(11-14)25-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2
InChIKeySBABYZUMYQLIQA-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.71
Rot. Bonds3

About 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one (PubChem CID 118708890) has the molecular formula C19H15F3O2S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one
PubChem CID118708890
Molecular FormulaC19H15F3O2S
Molecular Weight364.39 g/mol
Exact Mass364.07
IUPAC Name3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F3O2S/c20-19(21,22)14-7-4-8-15(11-14)25-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2
InChIKeySBABYZUMYQLIQA-UHFFFAOYSA-N
XLogP5.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one (CID 118708890) is 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one?
The InChIKey is SBABYZUMYQLIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2S/c20-19(21,22)14-7-4-8-15(11-14)25-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2.
What are the key properties of 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one has a molecular weight of 364.39 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-[3-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).