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

C16H17F3O2S — CID 14348014

IUPAC3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C16H17F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,8,10-11,20H,6-7,9H2,1H3
InChIKeyXEGHNYIONRYNMV-UHFFFAOYSA-N
MW330.37 g/mol
LogP4.85
Rot. Bonds4

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

3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 14348014) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID14348014
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1
InChIInChI=1S/C16H17F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,8,10-11,20H,6-7,9H2,1H3
InChIKeyXEGHNYIONRYNMV-UHFFFAOYSA-N
XLogP4.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one (CID 14348014) is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is CC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)C=C(O)C1.
What is the InChIKey of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is XEGHNYIONRYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,8,10-11,20H,6-7,9H2,1H3.
What are the key properties of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one?
3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 330.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 14348014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).