3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one

C15H20FNO2S — CID 115875074

IUPAC3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H20FNO2S/c1-15(19)8-4-9-17(11-15)14(18)7-10-20-13-6-3-2-5-12(13)16/h2-3,5-6,19H,4,7-11H2,1H3
InChIKeyJUMIUYYJJLYRJW-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.68
Rot. Bonds4

About 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one

3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one (PubChem CID 115875074) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
PubChem CID115875074
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
SMILESCC1(O)CCCN(C(=O)CCSc2ccccc2F)C1
InChIInChI=1S/C15H20FNO2S/c1-15(19)8-4-9-17(11-15)14(18)7-10-20-13-6-3-2-5-12(13)16/h2-3,5-6,19H,4,7-11H2,1H3
InChIKeyJUMIUYYJJLYRJW-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one (CID 115875074) is 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one is CC1(O)CCCN(C(=O)CCSc2ccccc2F)C1.
What is the InChIKey of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is JUMIUYYJJLYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-15(19)8-4-9-17(11-15)14(18)7-10-20-13-6-3-2-5-12(13)16/h2-3,5-6,19H,4,7-11H2,1H3.
What are the key properties of 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one?
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 297.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 115875074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).