2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one

C11H22N2O2S — CID 81195968

IUPAC2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(N)CS(=O)C(C)C(=O)N1CCCC1
InChIInChI=1S/C11H22N2O2S/c1-3-10(12)8-16(15)9(2)11(14)13-6-4-5-7-13/h9-10H,3-8,12H2,1-2H3
InChIKeyNKVPPHJKFBDLDY-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.48
Rot. Bonds5

About 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one

2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 81195968) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID81195968
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCCC(N)CS(=O)C(C)C(=O)N1CCCC1
InChIInChI=1S/C11H22N2O2S/c1-3-10(12)8-16(15)9(2)11(14)13-6-4-5-7-13/h9-10H,3-8,12H2,1-2H3
InChIKeyNKVPPHJKFBDLDY-UHFFFAOYSA-N
XLogP0.48
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminobutylsulfinyl)-1-(azepan-1-yl)propan-1-one
CID 81189041
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
2-(2-aminobutylsulfinyl)-N-cyclopropylpropanamide
CID 81189391
(2S)-2-amino-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)butanamide;hydrochloride
CID 119292063
(2S,3R)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 10845219
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
2-(4-aminobutan-2-ylsulfinyl)-1-piperidin-1-ylpropan-1-one
CID 81195879
(3-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl)urea
CID 60634981
2-(pentan-3-ylamino)-1-piperidin-1-ylpropan-1-one
CID 43083625
2-bromo-1-pyrrolidin-1-ylbutan-1-one
CID 25219711
1-piperidin-1-yl-2-sulfanylbutan-1-one
CID 131177063

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one (CID 81195968) is 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one is CCC(N)CS(=O)C(C)C(=O)N1CCCC1.
What is the InChIKey of 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is NKVPPHJKFBDLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-10(12)8-16(15)9(2)11(14)13-6-4-5-7-13/h9-10H,3-8,12H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one?
2-(2-aminobutylsulfinyl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.48, 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-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 81195968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).