1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol

C14H20N2O4S — CID 115410748

IUPAC1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(N3CCNCC3)cc2)C1
InChIInChI=1S/C14H20N2O4S/c17-13-9-21(18,19)10-14(13)20-12-3-1-11(2-4-12)16-7-5-15-6-8-16/h1-4,13-15,17H,5-10H2
InChIKeyASLWVCJDEMDYPH-UHFFFAOYSA-N
MW312.39 g/mol
LogP-0.37
Rot. Bonds3

About 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol

1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol (PubChem CID 115410748) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol.

Molecular Properties

Compound Name1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol
PubChem CID115410748
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol
SMILESO=S1(=O)CC(O)C(Oc2ccc(N3CCNCC3)cc2)C1
InChIInChI=1S/C14H20N2O4S/c17-13-9-21(18,19)10-14(13)20-12-3-1-11(2-4-12)16-7-5-15-6-8-16/h1-4,13-15,17H,5-10H2
InChIKeyASLWVCJDEMDYPH-UHFFFAOYSA-N
XLogP-0.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol?
The IUPAC name of 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol (CID 115410748) is 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol.
What is the SMILES notation for 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol?
The canonical SMILES for 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol is O=S1(=O)CC(O)C(Oc2ccc(N3CCNCC3)cc2)C1.
What is the InChIKey of 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol?
The InChIKey is ASLWVCJDEMDYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c17-13-9-21(18,19)10-14(13)20-12-3-1-11(2-4-12)16-7-5-15-6-8-16/h1-4,13-15,17H,5-10H2.
What are the key properties of 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol?
1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol has a molecular weight of 312.39 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(4-piperazin-1-ylphenoxy)thiolan-3-ol is sourced from PubChem (CID 115410748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).