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

C14H17F3O2S — CID 14678243

IUPAC4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one
SMILESCC(=O)CC(O)CC(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-9(18)7-12(19)8-10(2)20-13-5-3-11(4-6-13)14(15,16)17/h3-6,10,12,19H,7-8H2,1-2H3
InChIKeyBMBAGODZRJRQAY-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.92
Rot. Bonds6

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

4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one (PubChem CID 14678243) has the molecular formula C14H17F3O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one
PubChem CID14678243
Molecular FormulaC14H17F3O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC Name4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one
SMILESCC(=O)CC(O)CC(C)Sc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3O2S/c1-9(18)7-12(19)8-10(2)20-13-5-3-11(4-6-13)14(15,16)17/h3-6,10,12,19H,7-8H2,1-2H3
InChIKeyBMBAGODZRJRQAY-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one?
The IUPAC name of 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one (CID 14678243) is 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one.
What is the SMILES notation for 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one?
The canonical SMILES for 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one is CC(=O)CC(O)CC(C)Sc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one?
The InChIKey is BMBAGODZRJRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O2S/c1-9(18)7-12(19)8-10(2)20-13-5-3-11(4-6-13)14(15,16)17/h3-6,10,12,19H,7-8H2,1-2H3.
What are the key properties of 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one?
4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one has a molecular weight of 306.35 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[4-(trifluoromethyl)phenyl]sulfanylheptan-2-one is sourced from PubChem (CID 14678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).