5-amino-1-ethylsulfonyl-4-methylhexan-3-one

C9H19NO3S — CID 106736924

IUPAC5-amino-1-ethylsulfonyl-4-methylhexan-3-one
SMILESCCS(=O)(=O)CCC(=O)C(C)C(C)N
InChIInChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-9(11)7(2)8(3)10/h7-8H,4-6,10H2,1-3H3
InChIKeyHNNLZICZIQNJGE-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.36
Rot. Bonds6

About 5-amino-1-ethylsulfonyl-4-methylhexan-3-one

5-amino-1-ethylsulfonyl-4-methylhexan-3-one (PubChem CID 106736924) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 5-amino-1-ethylsulfonyl-4-methylhexan-3-one.

Molecular Properties

Compound Name5-amino-1-ethylsulfonyl-4-methylhexan-3-one
PubChem CID106736924
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name5-amino-1-ethylsulfonyl-4-methylhexan-3-one
SMILESCCS(=O)(=O)CCC(=O)C(C)C(C)N
InChIInChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-9(11)7(2)8(3)10/h7-8H,4-6,10H2,1-3H3
InChIKeyHNNLZICZIQNJGE-UHFFFAOYSA-N
XLogP0.36
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-amino-1-ethylsulfonyl-4-methylhexan-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

(3S)-3-amino-5-methyl-1-methylsulfinylhexan-2-one
CID 88870062
(3R)-3-amino-4-(cyclohexylmethylsulfonyl)butan-2-one
CID 142017352
(3S)-3-amino-2-methyl-8-methylsulfonyloctan-4-one
CID 152969471
(1S)-1-amino-1-(1,1-dioxothian-4-yl)propan-2-one
CID 170373716
4-(Aminomethyl)-1,1-dioxo-2-propan-2-ylthiolan-3-one
CID 82396234
4-Amino-5-methyl-1-propan-2-ylsulfonylhexan-3-one
CID 106736115
4-Amino-1-ethylsulfonyl-5-methylhexan-3-one
CID 106736116
4-Amino-1-tert-butylsulfonyl-5-methylhexan-3-one
CID 106736117
4-Amino-5-methyl-1-propylsulfonylhexan-3-one
CID 106736118
1-Amino-5-tert-butylsulfonylpentan-3-one
CID 106736143
4-Amino-5-methyl-1-propan-2-ylsulfonylheptan-3-one
CID 106736164
4-Amino-1-ethylsulfonyl-5-methylheptan-3-one
CID 106736165

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-ethylsulfonyl-4-methylhexan-3-one?
The IUPAC name of 5-amino-1-ethylsulfonyl-4-methylhexan-3-one (CID 106736924) is 5-amino-1-ethylsulfonyl-4-methylhexan-3-one.
What is the SMILES notation for 5-amino-1-ethylsulfonyl-4-methylhexan-3-one?
The canonical SMILES for 5-amino-1-ethylsulfonyl-4-methylhexan-3-one is CCS(=O)(=O)CCC(=O)C(C)C(C)N.
What is the InChIKey of 5-amino-1-ethylsulfonyl-4-methylhexan-3-one?
The InChIKey is HNNLZICZIQNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-4-14(12,13)6-5-9(11)7(2)8(3)10/h7-8H,4-6,10H2,1-3H3.
What are the key properties of 5-amino-1-ethylsulfonyl-4-methylhexan-3-one?
5-amino-1-ethylsulfonyl-4-methylhexan-3-one has a molecular weight of 221.32 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-ethylsulfonyl-4-methylhexan-3-one is sourced from PubChem (CID 106736924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).