3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride

C9H18ClNO2S — CID 2896399

IUPAC3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride
SMILESO=S1(=O)CCC([NH+]2CCCCC2)C1.[Cl-]
InChIInChI=1S/C9H17NO2S.ClH/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10;/h9H,1-8H2;1H
InChIKeyQGCUMCYUYRYKQC-UHFFFAOYSA-N
MW239.77 g/mol
LogP-3.75
Rot. Bonds1

About 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride

3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride (PubChem CID 2896399) has the molecular formula C9H18ClNO2S and a molecular weight of 239.77 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride
PubChem CID2896399
Molecular FormulaC9H18ClNO2S
Molecular Weight239.77 g/mol
Exact Mass239.07
IUPAC Name3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride
SMILESO=S1(=O)CCC([NH+]2CCCCC2)C1.[Cl-]
InChIInChI=1S/C9H17NO2S.ClH/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10;/h9H,1-8H2;1H
InChIKeyQGCUMCYUYRYKQC-UHFFFAOYSA-N
XLogP-3.75
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 5-3.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride?
The IUPAC name of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride (CID 2896399) is 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride.
What is the SMILES notation for 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride?
The canonical SMILES for 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride is O=S1(=O)CCC([NH+]2CCCCC2)C1.[Cl-].
What is the InChIKey of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride?
The InChIKey is QGCUMCYUYRYKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S.ClH/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10;/h9H,1-8H2;1H.
What are the key properties of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride?
3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride has a molecular weight of 239.77 g/mol, XLogP of -3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide chloride is sourced from PubChem (CID 2896399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).