1-(4-sulfanylpiperazin-1-yl)propan-1-one

C7H14N2OS — CID 123150582

IUPAC1-(4-sulfanylpiperazin-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(S)CC1
InChIInChI=1S/C7H14N2OS/c1-2-7(10)8-3-5-9(11)6-4-8/h11H,2-6H2,1H3
InChIKeyRZAJEVRHIJNVFE-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.39
Rot. Bonds1

About 1-(4-sulfanylpiperazin-1-yl)propan-1-one

1-(4-sulfanylpiperazin-1-yl)propan-1-one (PubChem CID 123150582) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 1-(4-sulfanylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-sulfanylpiperazin-1-yl)propan-1-one
PubChem CID123150582
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name1-(4-sulfanylpiperazin-1-yl)propan-1-one
SMILESCCC(=O)N1CCN(S)CC1
InChIInChI=1S/C7H14N2OS/c1-2-7(10)8-3-5-9(11)6-4-8/h11H,2-6H2,1H3
InChIKeyRZAJEVRHIJNVFE-UHFFFAOYSA-N
XLogP0.39
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4,7-di(propanoyl)-1,4,7-triazonan-1-yl]propan-1-one;ethane;propane
CID 177209805
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
butan-2-one;1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 158896356
1-(2-sulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)propan-1-one
CID 170184671
2-hydroxy-1-(4-sulfanylpiperazin-1-yl)ethanone
CID 129304677
1-(azepan-1-yl)propan-1-one
CID 3613534
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
methane;bis(1-piperidin-1-ylpropan-1-one);1-pyrrolidin-1-ylpropan-1-one
CID 158630764
ethane;1-(4-propylpiperazin-1-yl)propan-1-one
CID 171788369
1-(4-aminopiperazin-1-yl)propan-1-one;ethane;1-methylpyrrolidine
CID 167474728
1-[4-(2,4-dimethylpentan-3-yl)piperazin-1-yl]propan-1-one
CID 140968598
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfanylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(4-sulfanylpiperazin-1-yl)propan-1-one (CID 123150582) is 1-(4-sulfanylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-sulfanylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-sulfanylpiperazin-1-yl)propan-1-one is CCC(=O)N1CCN(S)CC1.
What is the InChIKey of 1-(4-sulfanylpiperazin-1-yl)propan-1-one?
The InChIKey is RZAJEVRHIJNVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-2-7(10)8-3-5-9(11)6-4-8/h11H,2-6H2,1H3.
What are the key properties of 1-(4-sulfanylpiperazin-1-yl)propan-1-one?
1-(4-sulfanylpiperazin-1-yl)propan-1-one has a molecular weight of 174.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfanylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 123150582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).