1-ethylsulfonyl-6-(methylamino)hexan-3-one

C9H19NO3S — CID 106736209

IUPAC1-ethylsulfonyl-6-(methylamino)hexan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCCNC
InChIInChI=1S/C9H19NO3S/c1-3-14(12,13)8-6-9(11)5-4-7-10-2/h10H,3-8H2,1-2H3
InChIKeyLQFROTUWSVZWDP-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.38
Rot. Bonds8

About 1-ethylsulfonyl-6-(methylamino)hexan-3-one

1-ethylsulfonyl-6-(methylamino)hexan-3-one (PubChem CID 106736209) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 1-ethylsulfonyl-6-(methylamino)hexan-3-one.

Molecular Properties

Compound Name1-ethylsulfonyl-6-(methylamino)hexan-3-one
PubChem CID106736209
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name1-ethylsulfonyl-6-(methylamino)hexan-3-one
SMILESCCS(=O)(=O)CCC(=O)CCCNC
InChIInChI=1S/C9H19NO3S/c1-3-14(12,13)8-6-9(11)5-4-7-10-2/h10H,3-8H2,1-2H3
InChIKeyLQFROTUWSVZWDP-UHFFFAOYSA-N
XLogP0.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-ethylsulfonyl-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
4-(Ethylamino)-6-methylsulfonylhexan-3-one
CID 89317478
(4S)-4-(methylamino)-6-methylsulfonylhexan-3-one
CID 121246024
5-Ethylsulfonyl-3-(methylamino)pentan-2-one
CID 130440230
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-propan-2-ylsulfonylpentan-3-one
CID 106736141

Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-6-(methylamino)hexan-3-one?
The IUPAC name of 1-ethylsulfonyl-6-(methylamino)hexan-3-one (CID 106736209) is 1-ethylsulfonyl-6-(methylamino)hexan-3-one.
What is the SMILES notation for 1-ethylsulfonyl-6-(methylamino)hexan-3-one?
The canonical SMILES for 1-ethylsulfonyl-6-(methylamino)hexan-3-one is CCS(=O)(=O)CCC(=O)CCCNC.
What is the InChIKey of 1-ethylsulfonyl-6-(methylamino)hexan-3-one?
The InChIKey is LQFROTUWSVZWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-14(12,13)8-6-9(11)5-4-7-10-2/h10H,3-8H2,1-2H3.
What are the key properties of 1-ethylsulfonyl-6-(methylamino)hexan-3-one?
1-ethylsulfonyl-6-(methylamino)hexan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-6-(methylamino)hexan-3-one is sourced from PubChem (CID 106736209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).