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

C14H20FN2O2S+ — CID 7304651

IUPAC(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(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/p+1/t14-/m0/s1
InChIKeyDIEMLVRHXIZQGI-AWEZNQCLSA-O
MW299.39 g/mol
LogP-0.28
Rot. Bonds2

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

(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide (PubChem CID 7304651) has the molecular formula C14H20FN2O2S+ and a molecular weight of 299.39 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
PubChem CID7304651
Molecular FormulaC14H20FN2O2S+
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H]([NH+]2CCN(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/p+1/t14-/m0/s1
InChIKeyDIEMLVRHXIZQGI-AWEZNQCLSA-O
XLogP-0.28
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide (CID 7304651) is (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
The InChIKey is DIEMLVRHXIZQGI-AWEZNQCLSA-O. 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/p+1/t14-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide has a molecular weight of 299.39 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 7304651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).