1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one

C11H22N2O2S — CID 18187934

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H22N2O2S/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14/h14,16H,3-9H2,1-2H3
InChIKeyNHHZJRZERHJZQO-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.22
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one

1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one (PubChem CID 18187934) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
PubChem CID18187934
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
SMILESCC(C)(S)CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C11H22N2O2S/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14/h14,16H,3-9H2,1-2H3
InChIKeyNHHZJRZERHJZQO-UHFFFAOYSA-N
XLogP0.22
TPSA43.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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

1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2995934
1-(2-Hydroxyethyl) 4-(1-oxobutyl)-piperazine
CID 15838679
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-3-nitrososulfanylbutan-1-one
CID 18187922
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 20469881
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 24284660
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43416226
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43416325
N-(2-hydroxyethyl)-N,3-dimethyl-3-sulfanylbutanamide
CID 57306026
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,2,3-trimethylbutan-1-one
CID 69470748
1-[4-(2-Hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one
CID 69470766
1-[4-(Hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 71063652
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 84324722

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one (CID 18187934) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one is CC(C)(S)CC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
The InChIKey is NHHZJRZERHJZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(2,16)9-10(15)13-5-3-12(4-6-13)7-8-14/h14,16H,3-9H2,1-2H3.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one has a molecular weight of 246.38 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one is sourced from PubChem (CID 18187934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).