6-(aminomethyl)-1-ethylsulfonyloctan-4-one

C11H23NO3S — CID 116596279

IUPAC6-(aminomethyl)-1-ethylsulfonyloctan-4-one
SMILESCCC(CN)CC(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H23NO3S/c1-3-10(9-12)8-11(13)6-5-7-16(14,15)4-2/h10H,3-9,12H2,1-2H3
InChIKeyLHYIBBYUHKUHNB-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.15
Rot. Bonds9

About 6-(aminomethyl)-1-ethylsulfonyloctan-4-one

6-(aminomethyl)-1-ethylsulfonyloctan-4-one (PubChem CID 116596279) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 6-(aminomethyl)-1-ethylsulfonyloctan-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-1-ethylsulfonyloctan-4-one
PubChem CID116596279
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name6-(aminomethyl)-1-ethylsulfonyloctan-4-one
SMILESCCC(CN)CC(=O)CCCS(=O)(=O)CC
InChIInChI=1S/C11H23NO3S/c1-3-10(9-12)8-11(13)6-5-7-16(14,15)4-2/h10H,3-9,12H2,1-2H3
InChIKeyLHYIBBYUHKUHNB-UHFFFAOYSA-N
XLogP1.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-1-ethylsulfonylheptan-3-one
CID 106736726
5-(aminomethyl)-1-methylsulfonylheptan-3-one
CID 116596376
6-amino-1-ethylsulfonylheptan-4-one
CID 116555907
7-(aminomethyl)-2,2-dimethylnonan-5-one
CID 116596157
11-amino-3-ethylundecan-5-one
CID 116551553
1-amino-7-ethyl-2-methylnonan-5-one
CID 116607621
6-(aminomethyl)-2-methyloct-1-en-4-one
CID 116596361
(4R)-4-(aminomethyl)-2-methyldodecan-6-one
CID 126693960
3-(aminomethyl)-7-methylidenenonan-5-one
CID 116596430
4-(aminomethyl)-1-propan-2-yloxyhexan-2-one
CID 116596211
methyl 3-(aminomethyl)pentanoate
CID 66099134
6-propylsulfonylhexan-3-one
CID 106727029

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-ethylsulfonyloctan-4-one?
The IUPAC name of 6-(aminomethyl)-1-ethylsulfonyloctan-4-one (CID 116596279) is 6-(aminomethyl)-1-ethylsulfonyloctan-4-one.
What is the SMILES notation for 6-(aminomethyl)-1-ethylsulfonyloctan-4-one?
The canonical SMILES for 6-(aminomethyl)-1-ethylsulfonyloctan-4-one is CCC(CN)CC(=O)CCCS(=O)(=O)CC.
What is the InChIKey of 6-(aminomethyl)-1-ethylsulfonyloctan-4-one?
The InChIKey is LHYIBBYUHKUHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-3-10(9-12)8-11(13)6-5-7-16(14,15)4-2/h10H,3-9,12H2,1-2H3.
What are the key properties of 6-(aminomethyl)-1-ethylsulfonyloctan-4-one?
6-(aminomethyl)-1-ethylsulfonyloctan-4-one has a molecular weight of 249.38 g/mol, XLogP of 1.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-ethylsulfonyloctan-4-one is sourced from PubChem (CID 116596279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).