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

C12H22N2O4S — CID 65053853

IUPAC3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H22N2O4S/c15-12(16)1-4-13-5-7-14(8-6-13)11-2-9-19(17,18)10-3-11/h11H,1-10H2,(H,15,16)
InChIKeyFQSVKRUOKMLTLX-UHFFFAOYSA-N
MW290.38 g/mol
LogP-0.34
Rot. Bonds4

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

3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid (PubChem CID 65053853) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid
PubChem CID65053853
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(C2CCS(=O)(=O)CC2)CC1
InChIInChI=1S/C12H22N2O4S/c15-12(16)1-4-13-5-7-14(8-6-13)11-2-9-19(17,18)10-3-11/h11H,1-10H2,(H,15,16)
InChIKeyFQSVKRUOKMLTLX-UHFFFAOYSA-N
XLogP-0.34
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid (CID 65053853) is 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(C2CCS(=O)(=O)CC2)CC1.
What is the InChIKey of 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid?
The InChIKey is FQSVKRUOKMLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c15-12(16)1-4-13-5-7-14(8-6-13)11-2-9-19(17,18)10-3-11/h11H,1-10H2,(H,15,16).
What are the key properties of 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid?
3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid has a molecular weight of 290.38 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65053853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).