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

C9H18NO2S+ — CID 5149802

IUPAC3-piperidin-1-ium-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC([NH+]2CCCCC2)C1
InChIInChI=1S/C9H17NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h9H,1-8H2/p+1
InChIKeyDXFJOBYYAFAIQY-UHFFFAOYSA-O
MW204.31 g/mol
LogP-0.76
Rot. Bonds1

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

3-piperidin-1-ium-1-ylthiolane 1,1-dioxide (PubChem CID 5149802) has the molecular formula C9H18NO2S+ and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide.

Molecular Properties

Compound Name3-piperidin-1-ium-1-ylthiolane 1,1-dioxide
PubChem CID5149802
Molecular FormulaC9H18NO2S+
Molecular Weight204.31 g/mol
Exact Mass204.11
IUPAC Name3-piperidin-1-ium-1-ylthiolane 1,1-dioxide
SMILESO=S1(=O)CCC([NH+]2CCCCC2)C1
InChIInChI=1S/C9H17NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h9H,1-8H2/p+1
InChIKeyDXFJOBYYAFAIQY-UHFFFAOYSA-O
XLogP-0.76
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 5-0.76
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?
The IUPAC name of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide (CID 5149802) is 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide.
What is the SMILES notation for 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide?
The canonical SMILES for 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide is O=S1(=O)CCC([NH+]2CCCCC2)C1.
What is the InChIKey of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide?
The InChIKey is DXFJOBYYAFAIQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2S/c11-13(12)7-4-9(8-13)10-5-2-1-3-6-10/h9H,1-8H2/p+1.
What are the key properties of 3-piperidin-1-ium-1-ylthiolane 1,1-dioxide?
3-piperidin-1-ium-1-ylthiolane 1,1-dioxide has a molecular weight of 204.31 g/mol, XLogP of -0.76, 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 is sourced from PubChem (CID 5149802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).