2-(hydroxymethyl)piperidine-1-sulfinate

C6H12NO3S- — CID 57069740

IUPAC2-(hydroxymethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCCC1CO
InChIInChI=1S/C6H13NO3S/c8-5-6-3-1-2-4-7(6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1
InChIKeyOQPMLUOSNUWFSY-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.37
Rot. Bonds2

About 2-(hydroxymethyl)piperidine-1-sulfinate

2-(hydroxymethyl)piperidine-1-sulfinate (PubChem CID 57069740) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)piperidine-1-sulfinate.

Molecular Properties

Compound Name2-(hydroxymethyl)piperidine-1-sulfinate
PubChem CID57069740
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name2-(hydroxymethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCCC1CO
InChIInChI=1S/C6H13NO3S/c8-5-6-3-1-2-4-7(6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1
InChIKeyOQPMLUOSNUWFSY-UHFFFAOYSA-M
XLogP-0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)piperidine-1-sulfinate?
The IUPAC name of 2-(hydroxymethyl)piperidine-1-sulfinate (CID 57069740) is 2-(hydroxymethyl)piperidine-1-sulfinate.
What is the SMILES notation for 2-(hydroxymethyl)piperidine-1-sulfinate?
The canonical SMILES for 2-(hydroxymethyl)piperidine-1-sulfinate is O=S([O-])N1CCCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)piperidine-1-sulfinate?
The InChIKey is OQPMLUOSNUWFSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c8-5-6-3-1-2-4-7(6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1.
What are the key properties of 2-(hydroxymethyl)piperidine-1-sulfinate?
2-(hydroxymethyl)piperidine-1-sulfinate has a molecular weight of 178.23 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)piperidine-1-sulfinate is sourced from PubChem (CID 57069740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).