2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C15H17F2NO2S — CID 63764152

IUPAC2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H17F2NO2S/c16-9-1-4-14(13(17)5-9)21-8-15(20)18-10-2-3-11(18)7-12(19)6-10/h1,4-5,10-12,19H,2-3,6-8H2
InChIKeyOZNNHCQDGTYXQK-UHFFFAOYSA-N
MW313.37 g/mol
LogP2.57
Rot. Bonds3

About 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63764152) has the molecular formula C15H17F2NO2S and a molecular weight of 313.37 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63764152
Molecular FormulaC15H17F2NO2S
Molecular Weight313.37 g/mol
Exact Mass313.09
IUPAC Name2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESO=C(CSc1ccc(F)cc1F)N1C2CCC1CC(O)C2
InChIInChI=1S/C15H17F2NO2S/c16-9-1-4-14(13(17)5-9)21-8-15(20)18-10-2-3-11(18)7-12(19)6-10/h1,4-5,10-12,19H,2-3,6-8H2
InChIKeyOZNNHCQDGTYXQK-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63764152) is 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is O=C(CSc1ccc(F)cc1F)N1C2CCC1CC(O)C2.
What is the InChIKey of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is OZNNHCQDGTYXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2S/c16-9-1-4-14(13(17)5-9)21-8-15(20)18-10-2-3-11(18)7-12(19)6-10/h1,4-5,10-12,19H,2-3,6-8H2.
What are the key properties of 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 313.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63764152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).