(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

C11H22N2O2S — CID 61155098

IUPAC(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C11H22N2O2S/c1-16-6-4-10(12)11(15)13-5-2-3-9(7-13)8-14/h9-10,14H,2-8,12H2,1H3/t9?,10-/m0/s1
InChIKeyUGCUEVMUUZNVDT-AXDSSHIGSA-N
MW246.38 g/mol
LogP0.30
Rot. Bonds5

About (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 61155098) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID61155098
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C11H22N2O2S/c1-16-6-4-10(12)11(15)13-5-2-3-9(7-13)8-14/h9-10,14H,2-8,12H2,1H3/t9?,10-/m0/s1
InChIKeyUGCUEVMUUZNVDT-AXDSSHIGSA-N
XLogP0.30
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 61155098) is (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CCCC(CO)C1.
What is the InChIKey of (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is UGCUEVMUUZNVDT-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-16-6-4-10(12)11(15)13-5-2-3-9(7-13)8-14/h9-10,14H,2-8,12H2,1H3/t9?,10-/m0/s1.
What are the key properties of (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 61155098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).