4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one

C14H17F3O2S — CID 14678244

IUPAC4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESCC(=O)CC(O)C(C)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-9(13(19)7-10(2)18)8-20-12-5-3-11(4-6-12)14(15,16)17/h3-6,9,13,19H,7-8H2,1-2H3
InChIKeyHZGANQJKHBQNHK-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.77
Rot. Bonds6

About 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one

4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one (PubChem CID 14678244) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
PubChem CID14678244
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESCC(=O)CC(O)C(C)CSc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-9(13(19)7-10(2)18)8-20-12-5-3-11(4-6-12)14(15,16)17/h3-6,9,13,19H,7-8H2,1-2H3
InChIKeyHZGANQJKHBQNHK-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]pentanoic acid
CID 10946823
(3S,4S)-5,5,5-trifluoro-4-hydroxy-3-(4-methylphenyl)sulfanylpentanoic acid
CID 11033717
(3R,4R)-5,5,6,6,6-pentafluoro-4-hydroxy-3-(4-methylphenyl)sulfanylhexanoic acid
CID 11121471
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
CID 23243902
3-Hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 14348012
3-Hydroxy-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropyl]cyclohex-2-en-1-one
CID 14348013
3-Hydroxy-5-[1-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]cyclohex-2-en-1-one
CID 14348014
4-Hydroxy-6-(4-trifluoromethylphenylthio)2-hexanone
CID 14534472
4-Hydroxy-6-(3-trifluoromethylphenylthio)-2-hexanone
CID 14534474
4-Hydroxy-6-(2-trifluoromethylphenylthio)-2-hexanone
CID 14678242

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The IUPAC name of 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one (CID 14678244) is 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one.
What is the SMILES notation for 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The canonical SMILES for 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one is CC(=O)CC(O)C(C)CSc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The InChIKey is HZGANQJKHBQNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-9(13(19)7-10(2)18)8-20-12-5-3-11(4-6-12)14(15,16)17/h3-6,9,13,19H,7-8H2,1-2H3.
What are the key properties of 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one has a molecular weight of 306.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-methyl-6-[4-(trifluoromethyl)phenyl]sulfanylhexan-2-one is sourced from PubChem (CID 14678244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).