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

C13H15F3O2S — CID 14678242

IUPAC4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESCC(=O)CC(O)CCSc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-9(17)8-10(18)6-7-19-12-5-3-2-4-11(12)13(14,15)16/h2-5,10,18H,6-8H2,1H3
InChIKeyRNSPPOVQWKXXLM-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.53
Rot. Bonds6

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

4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one (PubChem CID 14678242) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one
PubChem CID14678242
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Name4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one
SMILESCC(=O)CC(O)CCSc1ccccc1C(F)(F)F
InChIInChI=1S/C13H15F3O2S/c1-9(17)8-10(18)6-7-19-12-5-3-2-4-11(12)13(14,15)16/h2-5,10,18H,6-8H2,1H3
InChIKeyRNSPPOVQWKXXLM-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The IUPAC name of 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one (CID 14678242) is 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one.
What is the SMILES notation for 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The canonical SMILES for 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one is CC(=O)CC(O)CCSc1ccccc1C(F)(F)F.
What is the InChIKey of 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
The InChIKey is RNSPPOVQWKXXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c1-9(17)8-10(18)6-7-19-12-5-3-2-4-11(12)13(14,15)16/h2-5,10,18H,6-8H2,1H3.
What are the key properties of 4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one?
4-hydroxy-6-[2-(trifluoromethyl)phenyl]sulfanylhexan-2-one has a molecular weight of 292.32 g/mol, XLogP of 3.53, 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-(trifluoromethyl)phenyl]sulfanylhexan-2-one is sourced from PubChem (CID 14678242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).