3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide

C10H20INO2S — CID 21206508

IUPAC3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide
SMILESC[N+]1(C2CCS(=O)(=O)C2)CCCCC1.[I-]
InChIInChI=1S/C10H20NO2S.HI/c1-11(6-3-2-4-7-11)10-5-8-14(12,13)9-10;/h10H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyPJQJVEJXMBCRLT-UHFFFAOYSA-M
MW345.25 g/mol
LogP-2.19
Rot. Bonds1

About 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide

3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide (PubChem CID 21206508) has the molecular formula C10H20INO2S and a molecular weight of 345.25 g/mol. Its IUPAC name is 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide.

Molecular Properties

Compound Name3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide
PubChem CID21206508
Molecular FormulaC10H20INO2S
Molecular Weight345.25 g/mol
Exact Mass345.03
IUPAC Name3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide
SMILESC[N+]1(C2CCS(=O)(=O)C2)CCCCC1.[I-]
InChIInChI=1S/C10H20NO2S.HI/c1-11(6-3-2-4-7-11)10-5-8-14(12,13)9-10;/h10H,2-9H2,1H3;1H/q+1;/p-1
InChIKeyPJQJVEJXMBCRLT-UHFFFAOYSA-M
XLogP-2.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 5-2.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-1-(oxan-3-yl)piperidin-1-ium iodide
CID 3049313
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
3-cyclohexyloxythiolane 1,1-dioxide
CID 4585423
(3R)-3-cyclohexyloxythiolane 1,1-dioxide
CID 7039067
7-oxa-3λ6-thiabicyclo[4.1.0]heptane 3,3-dioxide
CID 21498592
3-cyclohexylsulfanylthiolane 1,1-dioxide
CID 83381402
N-[(3S)-1,1-dioxothiolan-3-yl]ethanimine
CID 92852112
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
1-(1,1-dioxothiolan-3-yl)cyclooctan-1-amine
CID 80603828
3,4-diethylthiane 1,1-dioxide
CID 89014095
(3S)-1,1-dioxothiolane-3-sulfonate
CID 7088081

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide?
The IUPAC name of 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide (CID 21206508) is 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide.
What is the SMILES notation for 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide?
The canonical SMILES for 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide is C[N+]1(C2CCS(=O)(=O)C2)CCCCC1.[I-].
What is the InChIKey of 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide?
The InChIKey is PJQJVEJXMBCRLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20NO2S.HI/c1-11(6-3-2-4-7-11)10-5-8-14(12,13)9-10;/h10H,2-9H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide?
3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide has a molecular weight of 345.25 g/mol, XLogP of -2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpiperidin-1-ium-1-yl)thiolane 1,1-dioxide iodide is sourced from PubChem (CID 21206508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).