(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

C15H22ClFN2O2S+2 — CID 8971430

IUPAC(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CC[NH+](Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C15H20ClFN2O2S/c16-14-2-1-3-15(17)13(14)10-18-5-7-19(8-6-18)12-4-9-22(20,21)11-12/h1-3,12H,4-11H2/p+2/t12-/m1/s1
InChIKeyHVHZDSZJQGVDIV-GFCCVEGCSA-P
MW348.87 g/mol
LogP-1.05
Rot. Bonds3

About (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide

(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (PubChem CID 8971430) has the molecular formula C15H22ClFN2O2S+2 and a molecular weight of 348.87 g/mol. Its IUPAC name is (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
PubChem CID8971430
Molecular FormulaC15H22ClFN2O2S+2
Molecular Weight348.87 g/mol
Exact Mass348.11
IUPAC Name(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@@H]([NH+]2CC[NH+](Cc3c(F)cccc3Cl)CC2)C1
InChIInChI=1S/C15H20ClFN2O2S/c16-14-2-1-3-15(17)13(14)10-18-5-7-19(8-6-18)12-4-9-22(20,21)11-12/h1-3,12H,4-11H2/p+2/t12-/m1/s1
InChIKeyHVHZDSZJQGVDIV-GFCCVEGCSA-P
XLogP-1.05
TPSA43.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide (CID 8971430) is (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@@H]([NH+]2CC[NH+](Cc3c(F)cccc3Cl)CC2)C1.
What is the InChIKey of (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
The InChIKey is HVHZDSZJQGVDIV-GFCCVEGCSA-P. The full InChI is InChI=1S/C15H20ClFN2O2S/c16-14-2-1-3-15(17)13(14)10-18-5-7-19(8-6-18)12-4-9-22(20,21)11-12/h1-3,12H,4-11H2/p+2/t12-/m1/s1.
What are the key properties of (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide?
(3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide has a molecular weight of 348.87 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1,4-diium-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 8971430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).