3-amino-6-ethyl-1-methylsulfonyldecan-4-one

C13H27NO3S — CID 116551854

IUPAC3-amino-6-ethyl-1-methylsulfonyldecan-4-one
SMILESCCCCC(CC)CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H27NO3S/c1-4-6-7-11(5-2)10-13(15)12(14)8-9-18(3,16)17/h11-12H,4-10,14H2,1-3H3
InChIKeyYWMBOKZCGGFTSS-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.92
Rot. Bonds10

About 3-amino-6-ethyl-1-methylsulfonyldecan-4-one

3-amino-6-ethyl-1-methylsulfonyldecan-4-one (PubChem CID 116551854) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-amino-6-ethyl-1-methylsulfonyldecan-4-one.

Molecular Properties

Compound Name3-amino-6-ethyl-1-methylsulfonyldecan-4-one
PubChem CID116551854
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3-amino-6-ethyl-1-methylsulfonyldecan-4-one
SMILESCCCCC(CC)CC(=O)C(N)CCS(C)(=O)=O
InChIInChI=1S/C13H27NO3S/c1-4-6-7-11(5-2)10-13(15)12(14)8-9-18(3,16)17/h11-12H,4-10,14H2,1-3H3
InChIKeyYWMBOKZCGGFTSS-UHFFFAOYSA-N
XLogP1.92
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-butyl-4-methylsulfonylbutanamide
CID 24690618
pentyl 2-amino-4-methylsulfonylbutanoate
CID 61302912
5-ethyl-2-methyl-2-methylsulfonylnonan-3-one
CID 114963651
1-amino-6-ethyl-3-methyldecan-4-one
CID 116594762
[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
CID 89018368
7-amino-4-methylundecan-6-one
CID 116556730
(2S)-2-amino-4-methylsulfonylbutanoic acid;heptanoic acid
CID 87787288
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
CID 137379032
3-ethyloctanoic acid;neodymium
CID 174650378
1-methylsulfonyldodecan-3-amine
CID 115848423
zinc bis(3-ethylheptanoate)
CID 159696376
1-methylsulfonylnonan-3-amine
CID 115848427

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-ethyl-1-methylsulfonyldecan-4-one?
The IUPAC name of 3-amino-6-ethyl-1-methylsulfonyldecan-4-one (CID 116551854) is 3-amino-6-ethyl-1-methylsulfonyldecan-4-one.
What is the SMILES notation for 3-amino-6-ethyl-1-methylsulfonyldecan-4-one?
The canonical SMILES for 3-amino-6-ethyl-1-methylsulfonyldecan-4-one is CCCCC(CC)CC(=O)C(N)CCS(C)(=O)=O.
What is the InChIKey of 3-amino-6-ethyl-1-methylsulfonyldecan-4-one?
The InChIKey is YWMBOKZCGGFTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-4-6-7-11(5-2)10-13(15)12(14)8-9-18(3,16)17/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 3-amino-6-ethyl-1-methylsulfonyldecan-4-one?
3-amino-6-ethyl-1-methylsulfonyldecan-4-one has a molecular weight of 277.43 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-ethyl-1-methylsulfonyldecan-4-one is sourced from PubChem (CID 116551854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).