1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one

C12H23NO3S — CID 106736580

IUPAC1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)CCC(=O)C1CCCCC1CN
InChIInChI=1S/C12H23NO3S/c1-2-17(15,16)8-7-12(14)11-6-4-3-5-10(11)9-13/h10-11H,2-9,13H2,1H3
InChIKeyKNPGXYVNSHLJCI-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.15
Rot. Bonds6

About 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one

1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one (PubChem CID 106736580) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one
PubChem CID106736580
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one
SMILESCCS(=O)(=O)CCC(=O)C1CCCCC1CN
InChIInChI=1S/C12H23NO3S/c1-2-17(15,16)8-7-12(14)11-6-4-3-5-10(11)9-13/h10-11H,2-9,13H2,1H3
InChIKeyKNPGXYVNSHLJCI-UHFFFAOYSA-N
XLogP1.15
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)cyclohexyl]-3-methylsulfonylpropan-1-one
CID 116584697
1-[2-(aminomethyl)cyclohexyl]octan-1-one
CID 116584516
1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one
CID 116584514
7-amino-1-(2-ethylcyclohexyl)heptan-1-one
CID 116551389
1-(4-aminooxolan-3-yl)-3-ethylsulfonylpropan-1-one
CID 106736616
1-[(1S,2R)-2-aminocyclopentyl]butan-1-one
CID 178190862
1-[2-(aminomethyl)cyclopentyl]-2-cyclohexylethanone
CID 116584345
1-[(1R,2S)-2-(aminomethyl)cyclopentyl]ethanone
CID 131112690
3-cyclopentyl-1-(2-ethylcyclohexyl)propan-1-one
CID 114973791
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
3-ethylsulfonyl-1-piperidin-2-ylpropan-1-one
CID 106736095
[2-(2-ethylsulfonylethyl)cyclobutyl]methanamine
CID 106735365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one (CID 106736580) is 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one is CCS(=O)(=O)CCC(=O)C1CCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one?
The InChIKey is KNPGXYVNSHLJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-2-17(15,16)8-7-12(14)11-6-4-3-5-10(11)9-13/h10-11H,2-9,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one?
1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one is sourced from PubChem (CID 106736580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).