1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one

C11H22N2O2S — CID 107030633

IUPAC1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C11H22N2O2S/c1-9(16)10(14)13-6-4-12(5-7-13)8-11(2,3)15/h9,15-16H,4-8H2,1-3H3
InChIKeySXXNBRYKWSXSAF-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.22
Rot. Bonds3

About 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one

1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one (PubChem CID 107030633) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
PubChem CID107030633
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one
SMILESCC(S)C(=O)N1CCN(CC(C)(C)O)CC1
InChIInChI=1S/C11H22N2O2S/c1-9(16)10(14)13-6-4-12(5-7-13)8-11(2,3)15/h9,15-16H,4-8H2,1-3H3
InChIKeySXXNBRYKWSXSAF-UHFFFAOYSA-N
XLogP0.22
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]acetamide
CID 107769596
N'-hydroxy-2-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-3-methylbutanimidamide
CID 77033006
(2S)-1-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-hydroxypropan-1-one
CID 146606685
N-ethyl-4-(2-hydroxy-2-methylpropyl)-N-methylpiperazine-1-carboxamide
CID 79159489
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 63656391
5-amino-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methylpentan-1-one
CID 82689328
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
CID 106741463
[1-[4-(2-methyl-2-sulfanylpropyl)piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 123475029
(2R)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one
CID 95318150
N'-hydroxy-3-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanimidamide
CID 77032995
tert-butyl 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]propanoate
CID 64688531
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one (CID 107030633) is 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one is CC(S)C(=O)N1CCN(CC(C)(C)O)CC1.
What is the InChIKey of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
The InChIKey is SXXNBRYKWSXSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(16)10(14)13-6-4-12(5-7-13)8-11(2,3)15/h9,15-16H,4-8H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one?
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-sulfanylpropan-1-one is sourced from PubChem (CID 107030633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).