2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone

C12H24N2OS — CID 66227995

IUPAC2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCCC(N)CSCC(=O)N1CCCCC1C
InChIInChI=1S/C12H24N2OS/c1-3-11(13)8-16-9-12(15)14-7-5-4-6-10(14)2/h10-11H,3-9,13H2,1-2H3
InChIKeyGEGREMNJSDJSLC-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.86
Rot. Bonds5

About 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone

2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone (PubChem CID 66227995) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
PubChem CID66227995
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone
SMILESCCC(N)CSCC(=O)N1CCCCC1C
InChIInChI=1S/C12H24N2OS/c1-3-11(13)8-16-9-12(15)14-7-5-4-6-10(14)2/h10-11H,3-9,13H2,1-2H3
InChIKeyGEGREMNJSDJSLC-UHFFFAOYSA-N
XLogP1.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

({2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl}sulfanyl)acetonitrile
CID 94822466
2-Cyclohexylsulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 5203813
Propanamide, N-cyclohexyl-3-(methylthio)-
CID 10845759
2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide
CID 13335409
2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide
CID 13335483
2-cyano-5-(dimethylamino)-N-heptyl-1,3-dithiane-2-carboxamide
CID 13335485
N-[1-(2-tert-butylsulfanylacetyl)piperidin-4-yl]acetamide
CID 60607432
N-[3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpropyl]acetamide
CID 71864577
N-methyl-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]acetamide
CID 121519716
2-fluoro-1-[(2R)-2-methyl-4-methylsulfanylpiperidin-1-yl]ethanone
CID 169997336
N-[(3S,4R)-4-methylsulfanylhexan-3-yl]acetamide
CID 11769309
[3-(Cyclohexylamino)-3-oxopropyl]-dimethylsulfanium
CID 10834105

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone (CID 66227995) is 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone is CCC(N)CSCC(=O)N1CCCCC1C.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is GEGREMNJSDJSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-11(13)8-16-9-12(15)14-7-5-4-6-10(14)2/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone?
2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 244.40 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-1-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 66227995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).