3-(4-propylpiperidin-1-yl)propane-1-sulfinate

C11H22NO2S- — CID 174406890

IUPAC3-(4-propylpiperidin-1-yl)propane-1-sulfinate
SMILESCCCC1CCN(CCCS(=O)[O-])CC1
InChIInChI=1S/C11H23NO2S/c1-2-4-11-5-8-12(9-6-11)7-3-10-15(13)14/h11H,2-10H2,1H3,(H,13,14)/p-1
InChIKeyCMCKXSFADGNSDL-UHFFFAOYSA-M
MW232.37 g/mol
LogP1.77
Rot. Bonds6

About 3-(4-propylpiperidin-1-yl)propane-1-sulfinate

3-(4-propylpiperidin-1-yl)propane-1-sulfinate (PubChem CID 174406890) has the molecular formula C11H22NO2S- and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(4-propylpiperidin-1-yl)propane-1-sulfinate.

Molecular Properties

Compound Name3-(4-propylpiperidin-1-yl)propane-1-sulfinate
PubChem CID174406890
Molecular FormulaC11H22NO2S-
Molecular Weight232.37 g/mol
Exact Mass232.14
IUPAC Name3-(4-propylpiperidin-1-yl)propane-1-sulfinate
SMILESCCCC1CCN(CCCS(=O)[O-])CC1
InChIInChI=1S/C11H23NO2S/c1-2-4-11-5-8-12(9-6-11)7-3-10-15(13)14/h11H,2-10H2,1H3,(H,13,14)/p-1
InChIKeyCMCKXSFADGNSDL-UHFFFAOYSA-M
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylpiperidin-1-yl)propane-1-sulfinate
CID 174398468
3-(4-methylpiperidin-1-yl)propane-1-sulfinate
CID 174398466
3-(4-aminopiperidin-1-yl)propane-1-sulfinate
CID 84674665
1-(4-propylpiperidin-1-yl)propane-2-sulfinate
CID 174657453
methanesulfonic acid;4-propyl-1-undecylpiperidine
CID 175583605
2-amino-2-methyl-6-(4-propylpiperidin-1-yl)hexanoic acid
CID 62206651
2-amino-2-methyl-5-(4-propylpiperidin-1-yl)pentanoic acid
CID 62206652
1-(2-bromoethyl)-4-propylpiperidine
CID 62206641
1-[2-(4-propylpiperidin-1-yl)ethyl]piperidin-4-amine
CID 79327456
4-butyl-1-octylpiperidine
CID 171570418
2-methyl-2-(methylamino)-5-(4-propylpiperidin-1-yl)pentan-1-ol
CID 64786842
2-methyl-5-(4-propylpiperidin-1-yl)pentan-1-amine
CID 82016996

Frequently Asked Questions

What is the IUPAC name of 3-(4-propylpiperidin-1-yl)propane-1-sulfinate?
The IUPAC name of 3-(4-propylpiperidin-1-yl)propane-1-sulfinate (CID 174406890) is 3-(4-propylpiperidin-1-yl)propane-1-sulfinate.
What is the SMILES notation for 3-(4-propylpiperidin-1-yl)propane-1-sulfinate?
The canonical SMILES for 3-(4-propylpiperidin-1-yl)propane-1-sulfinate is CCCC1CCN(CCCS(=O)[O-])CC1.
What is the InChIKey of 3-(4-propylpiperidin-1-yl)propane-1-sulfinate?
The InChIKey is CMCKXSFADGNSDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23NO2S/c1-2-4-11-5-8-12(9-6-11)7-3-10-15(13)14/h11H,2-10H2,1H3,(H,13,14)/p-1.
What are the key properties of 3-(4-propylpiperidin-1-yl)propane-1-sulfinate?
3-(4-propylpiperidin-1-yl)propane-1-sulfinate has a molecular weight of 232.37 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylpiperidin-1-yl)propane-1-sulfinate is sourced from PubChem (CID 174406890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).