5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one

C12H24N2O3S2 — CID 104685275

IUPAC5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)CCCN
InChIInChI=1S/C12H24N2O3S2/c1-3-19(16,17)11-9-18-8-7-14(11)12(15)10(2)5-4-6-13/h10-11H,3-9,13H2,1-2H3
InChIKeyNUJGMMGDPWSXKD-UHFFFAOYSA-N
MW308.47 g/mol
LogP0.70
Rot. Bonds6

About 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one

5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one (PubChem CID 104685275) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one
PubChem CID104685275
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one
SMILESCCS(=O)(=O)C1CSCCN1C(=O)C(C)CCCN
InChIInChI=1S/C12H24N2O3S2/c1-3-19(16,17)11-9-18-8-7-14(11)12(15)10(2)5-4-6-13/h10-11H,3-9,13H2,1-2H3
InChIKeyNUJGMMGDPWSXKD-UHFFFAOYSA-N
XLogP0.70
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpropan-1-one
CID 66378329
4-amino-2-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)butan-1-one
CID 80544886
(2S)-2-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-3-methylpentan-1-one
CID 66377946
5-(3-ethylsulfonylthiomorpholin-4-yl)-4-methylpentan-1-amine
CID 104682301
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
2-(3-ethylsulfonylthiomorpholine-4-carbonyl)-N'-hydroxypentanimidamide
CID 77135708
azepan-1-yl-(3-ethylsulfonylthiomorpholin-4-yl)methanone
CID 116656575
4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
CID 66377194
2-hydroxyethyl 3-ethylsulfonylthiomorpholine-4-carboxylate
CID 79348567
3-ethylsulfonyl-N-propan-2-ylthiomorpholine-4-carbothioamide
CID 116509287
1-(3-ethylsulfonylthiomorpholin-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 66378127
4-(3-ethylsulfonylthiomorpholin-4-yl)-4-oxobut-2-enoic acid
CID 77135722

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one?
The IUPAC name of 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one (CID 104685275) is 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one.
What is the SMILES notation for 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one?
The canonical SMILES for 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one is CCS(=O)(=O)C1CSCCN1C(=O)C(C)CCCN.
What is the InChIKey of 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one?
The InChIKey is NUJGMMGDPWSXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-3-19(16,17)11-9-18-8-7-14(11)12(15)10(2)5-4-6-13/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one?
5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one has a molecular weight of 308.47 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)-2-methylpentan-1-one is sourced from PubChem (CID 104685275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).