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

C11H20N2O2S — CID 65053965

IUPAC3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCSC2)CC1
InChIInChI=1S/C11H20N2O2S/c14-11(15)1-3-12-4-6-13(7-5-12)10-2-8-16-9-10/h10H,1-9H2,(H,14,15)
InChIKeyKHTCXJCPQOOQEI-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.58
Rot. Bonds4

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

3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 65053965) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid
PubChem CID65053965
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCSC2)CC1
InChIInChI=1S/C11H20N2O2S/c14-11(15)1-3-12-4-6-13(7-5-12)10-2-8-16-9-10/h10H,1-9H2,(H,14,15)
InChIKeyKHTCXJCPQOOQEI-UHFFFAOYSA-N
XLogP0.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid (CID 65053965) is 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C2CCSC2)CC1.
What is the InChIKey of 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is KHTCXJCPQOOQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c14-11(15)1-3-12-4-6-13(7-5-12)10-2-8-16-9-10/h10H,1-9H2,(H,14,15).
What are the key properties of 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid?
3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 244.36 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thiolan-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).