1-tert-butylsulfonyl-6-(methylamino)hexan-3-one

C11H23NO3S — CID 106736210

IUPAC1-tert-butylsulfonyl-6-(methylamino)hexan-3-one
SMILESCNCCCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)16(14,15)9-7-10(13)6-5-8-12-4/h12H,5-9H2,1-4H3
InChIKeyKPJBRHIFNZAUPB-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.16
Rot. Bonds7

About 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one

1-tert-butylsulfonyl-6-(methylamino)hexan-3-one (PubChem CID 106736210) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one.

Molecular Properties

Compound Name1-tert-butylsulfonyl-6-(methylamino)hexan-3-one
PubChem CID106736210
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1-tert-butylsulfonyl-6-(methylamino)hexan-3-one
SMILESCNCCCC(=O)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)16(14,15)9-7-10(13)6-5-8-12-4/h12H,5-9H2,1-4H3
InChIKeyKPJBRHIFNZAUPB-UHFFFAOYSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-tert-butylsulfonyl-6-(methylamino)hexan-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

5-[2-[(2S)-piperidin-2-yl]ethylsulfonyl]pentan-2-one
CID 58332252
(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one
CID 121246024
5-(Methylamino)-1-(2-oxobutylsulfanyl)pentan-2-one
CID 159565448
(2-Acetylsulfanyl-4-oxopentyl)-dimethylazanium
CID 163896257
4-Piperidin-3-ylsulfonylbutan-2-one
CID 84755134
1-Piperidin-4-yl-3-propan-2-ylsulfonylpropan-1-one
CID 106736090
3-Ethylsulfonyl-1-piperidin-4-ylpropan-1-one
CID 106736091
3-Tert-butylsulfonyl-1-piperidin-4-ylpropan-1-one
CID 106736092
1-Piperidin-4-yl-3-propylsulfonylpropan-1-one
CID 106736093
1-Amino-5-tert-butylsulfonylpentan-3-one
CID 106736143
6-Amino-1-propan-2-ylsulfonylhexan-3-one
CID 106736171
6-Amino-1-ethylsulfonylhexan-3-one
CID 106736172

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one?
The IUPAC name of 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one (CID 106736210) is 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one.
What is the SMILES notation for 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one?
The canonical SMILES for 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one is CNCCCC(=O)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one?
The InChIKey is KPJBRHIFNZAUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,3)16(14,15)9-7-10(13)6-5-8-12-4/h12H,5-9H2,1-4H3.
What are the key properties of 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one?
1-tert-butylsulfonyl-6-(methylamino)hexan-3-one has a molecular weight of 249.38 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfonyl-6-(methylamino)hexan-3-one is sourced from PubChem (CID 106736210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).