5-benzylsulfanyl-3-hydroxypiperidin-2-one

C12H15NO2S — CID 78024325

IUPAC5-benzylsulfanyl-3-hydroxypiperidin-2-one
SMILESO=C1NCC(SCc2ccccc2)CC1O
InChIInChI=1S/C12H15NO2S/c14-11-6-10(7-13-12(11)15)16-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15)
InChIKeyAWHQKKJHUMYOKA-UHFFFAOYSA-N
MW237.32 g/mol
LogP1.17
Rot. Bonds3

About 5-benzylsulfanyl-3-hydroxypiperidin-2-one

5-benzylsulfanyl-3-hydroxypiperidin-2-one (PubChem CID 78024325) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-hydroxypiperidin-2-one.

Molecular Properties

Compound Name5-benzylsulfanyl-3-hydroxypiperidin-2-one
PubChem CID78024325
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name5-benzylsulfanyl-3-hydroxypiperidin-2-one
SMILESO=C1NCC(SCc2ccccc2)CC1O
InChIInChI=1S/C12H15NO2S/c14-11-6-10(7-13-12(11)15)16-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15)
InChIKeyAWHQKKJHUMYOKA-UHFFFAOYSA-N
XLogP1.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-hydroxypiperidin-2-one?
The IUPAC name of 5-benzylsulfanyl-3-hydroxypiperidin-2-one (CID 78024325) is 5-benzylsulfanyl-3-hydroxypiperidin-2-one.
What is the SMILES notation for 5-benzylsulfanyl-3-hydroxypiperidin-2-one?
The canonical SMILES for 5-benzylsulfanyl-3-hydroxypiperidin-2-one is O=C1NCC(SCc2ccccc2)CC1O.
What is the InChIKey of 5-benzylsulfanyl-3-hydroxypiperidin-2-one?
The InChIKey is AWHQKKJHUMYOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c14-11-6-10(7-13-12(11)15)16-8-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,13,15).
What are the key properties of 5-benzylsulfanyl-3-hydroxypiperidin-2-one?
5-benzylsulfanyl-3-hydroxypiperidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-hydroxypiperidin-2-one is sourced from PubChem (CID 78024325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).