2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one

C13H26N2O2S — CID 81189041

IUPAC2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
SMILESCCC(N)CS(=O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-3-12(14)10-18(17)11(2)13(16)15-8-6-4-5-7-9-15/h11-12H,3-10,14H2,1-2H3
InChIKeyXDIZTPSDJVEXCV-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.26
Rot. Bonds5

About 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one

2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one (PubChem CID 81189041) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
PubChem CID81189041
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
SMILESCCC(N)CS(=O)C(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H26N2O2S/c1-3-12(14)10-18(17)11(2)13(16)15-8-6-4-5-7-9-15/h11-12H,3-10,14H2,1-2H3
InChIKeyXDIZTPSDJVEXCV-UHFFFAOYSA-N
XLogP1.26
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81195968
2-(3-amino-2-methylpropyl)sulfinyl-1-piperidin-1-ylpropan-1-one
CID 81200817
2-(3-aminopropylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81187675
(2S)-2-amino-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide;hydrochloride
CID 119292063
2-(pentan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 43083625
2-(4-aminobutan-2-ylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81195879
1-piperidin-1-yl-2-sulfanylbutan-1-one
CID 131177063
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfinylpropanoic acid
CID 54883842
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
2-methyl-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide
CID 110280633
(3-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl)urea
CID 60634937
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one (CID 81189041) is 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one is CCC(N)CS(=O)C(C)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one?
The InChIKey is XDIZTPSDJVEXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-12(14)10-18(17)11(2)13(16)15-8-6-4-5-7-9-15/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one?
2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one has a molecular weight of 274.43 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 81189041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).