3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid

C15H21FN2O2S — CID 43522365

IUPAC3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-1-3-14(4-2-13)21-12-11-18-9-7-17(8-10-18)6-5-15(19)20/h1-4H,5-12H2,(H,19,20)
InChIKeyJPPJCSOJCWEQOS-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.01
Rot. Bonds7

About 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid

3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid (PubChem CID 43522365) has the molecular formula C15H21FN2O2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
PubChem CID43522365
Molecular FormulaC15H21FN2O2S
Molecular Weight312.41 g/mol
Exact Mass312.13
IUPAC Name3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCSc2ccc(F)cc2)CC1
InChIInChI=1S/C15H21FN2O2S/c16-13-1-3-14(4-2-13)21-12-11-18-9-7-17(8-10-18)6-5-15(19)20/h1-4H,5-12H2,(H,19,20)
InChIKeyJPPJCSOJCWEQOS-UHFFFAOYSA-N
XLogP2.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid (CID 43522365) is 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCSc2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid?
The InChIKey is JPPJCSOJCWEQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2S/c16-13-1-3-14(4-2-13)21-12-11-18-9-7-17(8-10-18)6-5-15(19)20/h1-4H,5-12H2,(H,19,20).
What are the key properties of 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)sulfanylethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).