2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C11H22N2O2S — CID 66136593

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(CCO)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O2S/c1-10(3-8-14)16-9-11(15)13-6-4-12(2)5-7-13/h10,14H,3-9H2,1-2H3
InChIKeyNORRKUYVVLECAD-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.26
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 66136593) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID66136593
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(CCO)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O2S/c1-10(3-8-14)16-9-11(15)13-6-4-12(2)5-7-13/h10,14H,3-9H2,1-2H3
InChIKeyNORRKUYVVLECAD-UHFFFAOYSA-N
XLogP0.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxypropan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 115776841
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 103895763
methyl 1-[2-(4-hydroxybutan-2-ylsulfanyl)acetyl]piperidine-4-carboxylate
CID 66139277
2-(3-aminobutylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 66232847
2-(1-hydroxypropan-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 115659711
N-(4-hydroxybutan-2-yl)-5-(4-methylpiperazin-1-yl)-5-oxopentanamide
CID 171807707
2-(4-aminobutan-2-ylsulfanyl)-1-piperazin-1-ylethanone
CID 66226245
4-amino-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]pentanamide;dihydrochloride
CID 120564659
[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanyl thiohypoiodite
CID 177034041
2-(1-aminopropan-2-ylsulfanyl)-1-piperazin-1-ylethanone
CID 66244111
(3S)-3-methyl-5-(4-methylpiperazin-1-yl)-5-oxopentanoic acid
CID 7333621
4-amino-1-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560567

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 66136593) is 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CC(CCO)SCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is NORRKUYVVLECAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(3-8-14)16-9-11(15)13-6-4-12(2)5-7-13/h10,14H,3-9H2,1-2H3.
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 246.38 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 66136593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).