3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide

C9H17FN2O2S — CID 126845943

IUPAC3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(F)(CN2CCNCC2)C1
InChIInChI=1S/C9H17FN2O2S/c10-9(1-6-15(13,14)8-9)7-12-4-2-11-3-5-12/h11H,1-8H2
InChIKeyOADOAOHGTKAFCG-UHFFFAOYSA-N
MW236.31 g/mol
LogP-0.58
Rot. Bonds2

About 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide

3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide (PubChem CID 126845943) has the molecular formula C9H17FN2O2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
PubChem CID126845943
Molecular FormulaC9H17FN2O2S
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Name3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(F)(CN2CCNCC2)C1
InChIInChI=1S/C9H17FN2O2S/c10-9(1-6-15(13,14)8-9)7-12-4-2-11-3-5-12/h11H,1-8H2
InChIKeyOADOAOHGTKAFCG-UHFFFAOYSA-N
XLogP-0.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide?
The IUPAC name of 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide (CID 126845943) is 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide.
What is the SMILES notation for 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide?
The canonical SMILES for 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide is O=S1(=O)CCC(F)(CN2CCNCC2)C1.
What is the InChIKey of 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide?
The InChIKey is OADOAOHGTKAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2O2S/c10-9(1-6-15(13,14)8-9)7-12-4-2-11-3-5-12/h11H,1-8H2.
What are the key properties of 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide?
3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide has a molecular weight of 236.31 g/mol, XLogP of -0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(piperazin-1-ylmethyl)thiolane 1,1-dioxide is sourced from PubChem (CID 126845943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).