2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid

C14H26N2O2S — CID 79946405

IUPAC2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C2CSCC(C)(C)C2)CC1
InChIInChI=1S/C14H26N2O2S/c1-11(13(17)18)15-4-6-16(7-5-15)12-8-14(2,3)10-19-9-12/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyNWXUUFWHQLUQJY-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.61
Rot. Bonds3

About 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid

2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid (PubChem CID 79946405) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid
PubChem CID79946405
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C2CSCC(C)(C)C2)CC1
InChIInChI=1S/C14H26N2O2S/c1-11(13(17)18)15-4-6-16(7-5-15)12-8-14(2,3)10-19-9-12/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyNWXUUFWHQLUQJY-UHFFFAOYSA-N
XLogP1.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid (CID 79946405) is 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C2CSCC(C)(C)C2)CC1.
What is the InChIKey of 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid?
The InChIKey is NWXUUFWHQLUQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-11(13(17)18)15-4-6-16(7-5-15)12-8-14(2,3)10-19-9-12/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid?
2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid has a molecular weight of 286.44 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethylthian-3-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 79946405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).