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

C16H19F3O2S — CID 123861497

IUPAC3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)CC(O)C1
InChIInChI=1S/C16H19F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,10-11,13,20H,6-9H2,1H3
InChIKeyZDHOAJXXECXKKA-UHFFFAOYSA-N
MW332.39 g/mol
LogP4.16
Rot. Bonds4

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

3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one (PubChem CID 123861497) has the molecular formula C16H19F3O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
PubChem CID123861497
Molecular FormulaC16H19F3O2S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Name3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one
SMILESCC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)CC(O)C1
InChIInChI=1S/C16H19F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,10-11,13,20H,6-9H2,1H3
InChIKeyZDHOAJXXECXKKA-UHFFFAOYSA-N
XLogP4.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Hydroxy-6-(4-trifluoromethylphenylthio)-2-heptanone
CID 14678243
4-Hydroxy-5-methyl-6-(4-trifluoromethylphenylthio)-2-hexanone
CID 14678244
2-[(2Z,4E)-4-fluorohexa-2,4-dien-3-yl]-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 89283437
2-(2-Ethylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 90336576
2-(2-Ethenylphenyl)-3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 118402308
S-(2-fluorophenyl) (2S,3S)-2-fluoro-3-hydroxy-5-phenylpentanethioate
CID 121331700
2-(2,6-Diethyl-4,6-dimethylcyclohexa-1,3-dien-1-yl)-3-hydroxy-5-[2-methyl-1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 144483804
S-(2-fluorophenyl) (2S,3S)-3-hydroxy-2-methyl-4-phenylbutanethioate
CID 164089441
(3S)-6-benzylsulfanyl-3-hydroxy-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-2-one
CID 177933571
S-phenyl (2S,3R)-3-hydroxy-2-methyl-5-phenylpentanethioate
CID 101145100
S-phenyl (2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 102351021
S-benzyl (2S,3S)-3-cyclohexyl-3-hydroxy-2-methylpropanethioate
CID 134904501

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one?
The IUPAC name of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one (CID 123861497) is 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one.
What is the SMILES notation for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one?
The canonical SMILES for 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one is CC(CSc1ccc(C(F)(F)F)cc1)C1CC(=O)CC(O)C1.
What is the InChIKey of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one?
The InChIKey is ZDHOAJXXECXKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2S/c1-10(11-6-13(20)8-14(21)7-11)9-22-15-4-2-12(3-5-15)16(17,18)19/h2-5,10-11,13,20H,6-9H2,1H3.
What are the key properties of 3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one?
3-hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohexan-1-one has a molecular weight of 332.39 g/mol, XLogP of 4.16, 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]cyclohexan-1-one is sourced from PubChem (CID 123861497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).