4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one

C13H15F3O2S — CID 19902771

IUPAC4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one
SMILESCC(=O)CC(O)CCSc1cc(F)c(F)c(C)c1F
InChIInChI=1S/C13H15F3O2S/c1-7(17)5-9(18)3-4-19-11-6-10(14)12(15)8(2)13(11)16/h6,9,18H,3-5H2,1-2H3
InChIKeyHWNAWJQBLACWFA-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.23
Rot. Bonds6

About 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one

4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one (PubChem CID 19902771) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one
PubChem CID19902771
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one
SMILESCC(=O)CC(O)CCSc1cc(F)c(F)c(C)c1F
InChIInChI=1S/C13H15F3O2S/c1-7(17)5-9(18)3-4-19-11-6-10(14)12(15)8(2)13(11)16/h6,9,18H,3-5H2,1-2H3
InChIKeyHWNAWJQBLACWFA-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)sulfanyl-3-hydroxypentanoate
CID 22646099
2,4,5-trifluoro-3-methylbenzoyl fluoride
CID 88700444
ethane;1,2,4,5-tetrafluoro-3-methylbenzene
CID 143259717
2,4,5-trifluoro-3-methylbenzoic acid
CID 11805514
S-[3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butyl] ethanethioate
CID 171876139
3-(3-hydroxybutylsulfanyl)-4-iodo-N-(3,4,5-trifluorophenyl)benzamide
CID 121391149
(4S)-4-(4-fluorophenyl)-4-hydroxybutan-2-one
CID 93049323
1-ethyl-2,3,4,5,6-pentafluorobenzene;1,2,4,5-tetrafluoro-3-methylbenzene
CID 144965561
1-(2,3,5,6-tetrafluorophenyl)propan-2-one
CID 117294401
4-hydroxy-6-(4-methylphenyl)sulfanylheptan-2-one
CID 14692816
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 55145519
(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate
CID 177191744

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one?
The IUPAC name of 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one (CID 19902771) is 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one.
What is the SMILES notation for 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one?
The canonical SMILES for 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one is CC(=O)CC(O)CCSc1cc(F)c(F)c(C)c1F.
What is the InChIKey of 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one?
The InChIKey is HWNAWJQBLACWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-7(17)5-9(18)3-4-19-11-6-10(14)12(15)8(2)13(11)16/h6,9,18H,3-5H2,1-2H3.
What are the key properties of 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one?
4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one has a molecular weight of 292.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(2,4,5-trifluoro-3-methylphenyl)sulfanylhexan-2-one is sourced from PubChem (CID 19902771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).