3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid

C11H22N2O2S — CID 65055528

IUPAC3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid
SMILESCSCCCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H22N2O2S/c1-16-10-2-4-12-6-8-13(9-7-12)5-3-11(14)15/h2-10H2,1H3,(H,14,15)
InChIKeyDOCHDWUJMLXRSX-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.83
Rot. Bonds7

About 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid

3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid (PubChem CID 65055528) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid
PubChem CID65055528
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid
SMILESCSCCCN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H22N2O2S/c1-16-10-2-4-12-6-8-13(9-7-12)5-3-11(14)15/h2-10H2,1H3,(H,14,15)
InChIKeyDOCHDWUJMLXRSX-UHFFFAOYSA-N
XLogP0.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid (CID 65055528) is 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid is CSCCCN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid?
The InChIKey is DOCHDWUJMLXRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-16-10-2-4-12-6-8-13(9-7-12)5-3-11(14)15/h2-10H2,1H3,(H,14,15).
What are the key properties of 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid?
3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid has a molecular weight of 246.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfanylpropyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65055528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).