2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one

C12H18N2O2S — CID 142239660

IUPAC2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one
SMILESCC(C)C(=O)C(N)CS(=O)Cc1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-9(2)12(15)11(13)8-17(16)7-10-4-3-5-14-6-10/h3-6,9,11H,7-8,13H2,1-2H3
InChIKeyZGVPISKZQUBDQV-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.88
Rot. Bonds6

About 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one

2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one (PubChem CID 142239660) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one.

Molecular Properties

Compound Name2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one
PubChem CID142239660
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one
SMILESCC(C)C(=O)C(N)CS(=O)Cc1cccnc1
InChIInChI=1S/C12H18N2O2S/c1-9(2)12(15)11(13)8-17(16)7-10-4-3-5-14-6-10/h3-6,9,11H,7-8,13H2,1-2H3
InChIKeyZGVPISKZQUBDQV-UHFFFAOYSA-N
XLogP0.88
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminobutyl)-2-pyridin-3-ylacetamide
CID 63253983
platinum(2+);propan-2-amine;pyridin-3-ylmethanol;dichloride
CID 11964438
4-methyl-1-pyridin-3-ylpentan-2-one
CID 12999593
(2S)-4-methyl-2-[methyl(propan-2-yl)amino]-1-pyridin-3-ylpentan-3-one
CID 177080585
pyridin-3-ylmethanesulfinyl chloride
CID 143860188
3-amino-N-methyl-N-(pyridin-3-ylmethyl)butanamide;dihydrochloride
CID 119958236
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
N-(4-hydroxybutan-2-yl)-2-pyridin-3-ylacetamide
CID 115283484
3-(aminomethyl)-4-methyl-1-pyridin-3-ylpentan-2-one
CID 116573963
lithium;hydride;2-pyridin-3-ylacetic acid
CID 173026035
2-amino-4-methyl-N-(2-pyridin-3-ylethyl)pentanamide
CID 60913916
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one?
The IUPAC name of 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one (CID 142239660) is 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one.
What is the SMILES notation for 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one?
The canonical SMILES for 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one is CC(C)C(=O)C(N)CS(=O)Cc1cccnc1.
What is the InChIKey of 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one?
The InChIKey is ZGVPISKZQUBDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-9(2)12(15)11(13)8-17(16)7-10-4-3-5-14-6-10/h3-6,9,11H,7-8,13H2,1-2H3.
What are the key properties of 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one?
2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one has a molecular weight of 254.35 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-1-(pyridin-3-ylmethylsulfinyl)pentan-3-one is sourced from PubChem (CID 142239660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).