1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one

C12H20N2O2S — CID 106160448

IUPAC1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one
SMILESCSC(CO)C(C)NCCn1ccccc1=O
InChIInChI=1S/C12H20N2O2S/c1-10(11(9-15)17-2)13-6-8-14-7-4-3-5-12(14)16/h3-5,7,10-11,13,15H,6,8-9H2,1-2H3
InChIKeyPPYLBTFEMPUPIE-UHFFFAOYSA-N
MW256.37 g/mol
LogP0.55
Rot. Bonds7

About 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one

1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one (PubChem CID 106160448) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one
PubChem CID106160448
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one
SMILESCSC(CO)C(C)NCCn1ccccc1=O
InChIInChI=1S/C12H20N2O2S/c1-10(11(9-15)17-2)13-6-8-14-7-4-3-5-12(14)16/h3-5,7,10-11,13,15H,6,8-9H2,1-2H3
InChIKeyPPYLBTFEMPUPIE-UHFFFAOYSA-N
XLogP0.55
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one (CID 106160448) is 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one is CSC(CO)C(C)NCCn1ccccc1=O.
What is the InChIKey of 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one?
The InChIKey is PPYLBTFEMPUPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-10(11(9-15)17-2)13-6-8-14-7-4-3-5-12(14)16/h3-5,7,10-11,13,15H,6,8-9H2,1-2H3.
What are the key properties of 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one?
1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one has a molecular weight of 256.37 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethyl]pyridin-2-one is sourced from PubChem (CID 106160448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).