3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide

C14H19FN2O2S — CID 4202170

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C14H19FN2O2S/c15-12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-20(18,19)11-14/h1-4,14H,5-11H2
InChIKeyDIEMLVRHXIZQGI-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.13
Rot. Bonds2

About 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide

3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 4202170) has the molecular formula C14H19FN2O2S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID4202170
Molecular FormulaC14H19FN2O2S
Molecular Weight298.38 g/mol
Exact Mass298.12
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C14H19FN2O2S/c15-12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-20(18,19)11-14/h1-4,14H,5-11H2
InChIKeyDIEMLVRHXIZQGI-UHFFFAOYSA-N
XLogP1.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide (CID 4202170) is 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is DIEMLVRHXIZQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2S/c15-12-1-3-13(4-2-12)16-6-8-17(9-7-16)14-5-10-20(18,19)11-14/h1-4,14H,5-11H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 298.38 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 4202170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).