6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one

C13H17FO2S — CID 14692818

IUPAC6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one
SMILESCC(=O)CC(O)C(C)CSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-9(13(16)7-10(2)15)8-17-12-5-3-11(14)4-6-12/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyWCMWVDKAWJJXMI-UHFFFAOYSA-N
MW256.34 g/mol
LogP2.89
Rot. Bonds6

About 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one

6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one (PubChem CID 14692818) has the molecular formula C13H17FO2S and a molecular weight of 256.34 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one
PubChem CID14692818
Molecular FormulaC13H17FO2S
Molecular Weight256.34 g/mol
Exact Mass256.09
IUPAC Name6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one
SMILESCC(=O)CC(O)C(C)CSc1ccc(F)cc1
InChIInChI=1S/C13H17FO2S/c1-9(13(16)7-10(2)15)8-17-12-5-3-11(14)4-6-12/h3-6,9,13,16H,7-8H2,1-2H3
InChIKeyWCMWVDKAWJJXMI-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one (CID 14692818) is 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one is CC(=O)CC(O)C(C)CSc1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one?
The InChIKey is WCMWVDKAWJJXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2S/c1-9(13(16)7-10(2)15)8-17-12-5-3-11(14)4-6-12/h3-6,9,13,16H,7-8H2,1-2H3.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one?
6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one has a molecular weight of 256.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-4-hydroxy-5-methylhexan-2-one is sourced from PubChem (CID 14692818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).