2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

C11H22N2O2S — CID 103895763

IUPAC2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(O)C(C)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O2S/c1-9(14)10(2)16-8-11(15)13-6-4-12(3)5-7-13/h9-10,14H,4-8H2,1-3H3
InChIKeyRIGPEEKMJPRJKL-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.26
Rot. Bonds4

About 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone

2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 103895763) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID103895763
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCC(O)C(C)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O2S/c1-9(14)10(2)16-8-11(15)13-6-4-12(3)5-7-13/h9-10,14H,4-8H2,1-3H3
InChIKeyRIGPEEKMJPRJKL-UHFFFAOYSA-N
XLogP0.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

1-[4-(2-Hydroxybutyl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 53616612
1-[4-(2-Hydroxypropyl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 53627381
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 43416253
1-(4-Acetylpiperazin-1-yl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 43393645
2-(2-Hydroxyethylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 43393653
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylsulfanylpropan-1-one
CID 43416257
2-Tert-butylsulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43416258
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
CID 43417406
2-Butylsulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43417407
2-Butylsulfanyl-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43417491
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-(2-methoxyethylsulfanyl)ethanone
CID 43419626
1-[4-(2-Hydroxypropyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 53613603

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone (CID 103895763) is 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is CC(O)C(C)SCC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is RIGPEEKMJPRJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(14)10(2)16-8-11(15)13-6-4-12(3)5-7-13/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone?
2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 246.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-ylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 103895763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).