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

C17H19F3O2S — CID 71109924

IUPAC3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCC(C)(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C17H19F3O2S/c1-16(2,12-7-13(21)9-14(22)8-12)10-23-15-5-3-11(4-6-15)17(18,19)20/h3-6,9,12,21H,7-8,10H2,1-2H3
InChIKeySDJLTNSWHIZWGA-UHFFFAOYSA-N
MW344.40 g/mol
LogP5.24
Rot. Bonds4

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

3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 71109924) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID71109924
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCC(C)(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C17H19F3O2S/c1-16(2,12-7-13(21)9-14(22)8-12)10-23-15-5-3-11(4-6-15)17(18,19)20/h3-6,9,12,21H,7-8,10H2,1-2H3
InChIKeySDJLTNSWHIZWGA-UHFFFAOYSA-N
XLogP5.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.40
LogP ≤ 55.24
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-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 71109924) is 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is CC(C)(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1.
What is the InChIKey of 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is SDJLTNSWHIZWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2S/c1-16(2,12-7-13(21)9-14(22)8-12)10-23-15-5-3-11(4-6-15)17(18,19)20/h3-6,9,12,21H,7-8,10H2,1-2H3.
What are the key properties of 3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 344.40 g/mol, XLogP of 5.24, 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-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 71109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).