4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide

C10H19FN2O2S — CID 126845762

IUPAC4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(F)(CN2CCNCC2)CC1
InChIInChI=1S/C10H19FN2O2S/c11-10(1-7-16(14,15)8-2-10)9-13-5-3-12-4-6-13/h12H,1-9H2
InChIKeyLLYKPZQVSLKCDP-UHFFFAOYSA-N
MW250.34 g/mol
LogP-0.19
Rot. Bonds2

About 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide

4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide (PubChem CID 126845762) has the molecular formula C10H19FN2O2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide
PubChem CID126845762
Molecular FormulaC10H19FN2O2S
Molecular Weight250.34 g/mol
Exact Mass250.12
IUPAC Name4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(F)(CN2CCNCC2)CC1
InChIInChI=1S/C10H19FN2O2S/c11-10(1-7-16(14,15)8-2-10)9-13-5-3-12-4-6-13/h12H,1-9H2
InChIKeyLLYKPZQVSLKCDP-UHFFFAOYSA-N
XLogP-0.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide?
The IUPAC name of 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide (CID 126845762) is 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide is O=S1(=O)CCC(F)(CN2CCNCC2)CC1.
What is the InChIKey of 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide?
The InChIKey is LLYKPZQVSLKCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FN2O2S/c11-10(1-7-16(14,15)8-2-10)9-13-5-3-12-4-6-13/h12H,1-9H2.
What are the key properties of 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide?
4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide has a molecular weight of 250.34 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(piperazin-1-ylmethyl)thiane 1,1-dioxide is sourced from PubChem (CID 126845762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).