5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one

C12H13F2NO2S — CID 121493746

IUPAC5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
SMILESO=C1NCC(SCc2ccc(F)c(F)c2)CC1O
InChIInChI=1S/C12H13F2NO2S/c13-9-2-1-7(3-10(9)14)6-18-8-4-11(16)12(17)15-5-8/h1-3,8,11,16H,4-6H2,(H,15,17)
InChIKeyUEZYRQZOSGKERR-UHFFFAOYSA-N
MW273.30 g/mol
LogP1.45
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one

5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one (PubChem CID 121493746) has the molecular formula C12H13F2NO2S and a molecular weight of 273.30 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
PubChem CID121493746
Molecular FormulaC12H13F2NO2S
Molecular Weight273.30 g/mol
Exact Mass273.06
IUPAC Name5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one
SMILESO=C1NCC(SCc2ccc(F)c(F)c2)CC1O
InChIInChI=1S/C12H13F2NO2S/c13-9-2-1-7(3-10(9)14)6-18-8-4-11(16)12(17)15-5-8/h1-3,8,11,16H,4-6H2,(H,15,17)
InChIKeyUEZYRQZOSGKERR-UHFFFAOYSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one?
The IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one (CID 121493746) is 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one is O=C1NCC(SCc2ccc(F)c(F)c2)CC1O.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one?
The InChIKey is UEZYRQZOSGKERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2S/c13-9-2-1-7(3-10(9)14)6-18-8-4-11(16)12(17)15-5-8/h1-3,8,11,16H,4-6H2,(H,15,17).
What are the key properties of 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one?
5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one has a molecular weight of 273.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylsulfanyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 121493746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).