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

C16H17F3O2S — CID 14348013

IUPAC3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one
SMILESCC(CC1CC(=O)C=C(O)C1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O2S/c1-10(6-11-7-13(20)9-14(21)8-11)22-15-4-2-12(3-5-15)16(17,18)19/h2-5,9-11,20H,6-8H2,1H3
InChIKeyXJYPEMUHOFAMIJ-UHFFFAOYSA-N
MW330.37 g/mol
LogP5.00
Rot. Bonds4

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

3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one (PubChem CID 14348013) has the molecular formula C16H17F3O2S and a molecular weight of 330.37 g/mol. Its IUPAC name is 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one
PubChem CID14348013
Molecular FormulaC16H17F3O2S
Molecular Weight330.37 g/mol
Exact Mass330.09
IUPAC Name3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one
SMILESCC(CC1CC(=O)C=C(O)C1)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O2S/c1-10(6-11-7-13(20)9-14(21)8-11)22-15-4-2-12(3-5-15)16(17,18)19/h2-5,9-11,20H,6-8H2,1H3
InChIKeyXJYPEMUHOFAMIJ-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
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]sulfanylpropyl]cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one (CID 14348013) is 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one is CC(CC1CC(=O)C=C(O)C1)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one?
The InChIKey is XJYPEMUHOFAMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2S/c1-10(6-11-7-13(20)9-14(21)8-11)22-15-4-2-12(3-5-15)16(17,18)19/h2-5,9-11,20H,6-8H2,1H3.
What are the key properties of 3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one?
3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one has a molecular weight of 330.37 g/mol, XLogP of 5.00, 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]sulfanylpropyl]cyclohex-2-en-1-one is sourced from PubChem (CID 14348013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).