2-[4-(thian-3-yl)piperazin-1-yl]acetic acid

C11H20N2O2S — CID 65055440

IUPAC2-[4-(thian-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CCCSC2)CC1
InChIInChI=1S/C11H20N2O2S/c14-11(15)8-12-3-5-13(6-4-12)10-2-1-7-16-9-10/h10H,1-9H2,(H,14,15)
InChIKeyUVWCGQBUFLWABO-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.58
Rot. Bonds3

About 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid

2-[4-(thian-3-yl)piperazin-1-yl]acetic acid (PubChem CID 65055440) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thian-3-yl)piperazin-1-yl]acetic acid
PubChem CID65055440
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-[4-(thian-3-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C2CCCSC2)CC1
InChIInChI=1S/C11H20N2O2S/c14-11(15)8-12-3-5-13(6-4-12)10-2-1-7-16-9-10/h10H,1-9H2,(H,14,15)
InChIKeyUVWCGQBUFLWABO-UHFFFAOYSA-N
XLogP0.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid (CID 65055440) is 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C2CCCSC2)CC1.
What is the InChIKey of 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid?
The InChIKey is UVWCGQBUFLWABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c14-11(15)8-12-3-5-13(6-4-12)10-2-1-7-16-9-10/h10H,1-9H2,(H,14,15).
What are the key properties of 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid?
2-[4-(thian-3-yl)piperazin-1-yl]acetic acid has a molecular weight of 244.36 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-3-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 65055440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).