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

C12H22N2O2S — CID 65054384

IUPAC3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)11-2-1-9-17-10-11/h11H,1-10H2,(H,15,16)
InChIKeyYYFPARUFVVAYFC-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.97
Rot. Bonds4

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

3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 65054384) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid
PubChem CID65054384
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCCSC2)CC1
InChIInChI=1S/C12H22N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)11-2-1-9-17-10-11/h11H,1-10H2,(H,15,16)
InChIKeyYYFPARUFVVAYFC-UHFFFAOYSA-N
XLogP0.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid (CID 65054384) is 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C2CCCSC2)CC1.
What is the InChIKey of 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is YYFPARUFVVAYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c15-12(16)3-4-13-5-7-14(8-6-13)11-2-1-9-17-10-11/h11H,1-10H2,(H,15,16).
What are the key properties of 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid?
3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 258.39 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65054384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).