3-(hydroxymethyl)piperidine-1-sulfinate

C6H12NO3S- — CID 57287025

IUPAC3-(hydroxymethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCC(CO)C1
InChIInChI=1S/C6H13NO3S/c8-5-6-2-1-3-7(4-6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1
InChIKeyBBQIYIFQRCZYMC-UHFFFAOYSA-M
MW178.23 g/mol
LogP-0.52
Rot. Bonds2

About 3-(hydroxymethyl)piperidine-1-sulfinate

3-(hydroxymethyl)piperidine-1-sulfinate (PubChem CID 57287025) has the molecular formula C6H12NO3S- and a molecular weight of 178.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)piperidine-1-sulfinate.

Molecular Properties

Compound Name3-(hydroxymethyl)piperidine-1-sulfinate
PubChem CID57287025
Molecular FormulaC6H12NO3S-
Molecular Weight178.23 g/mol
Exact Mass178.05
IUPAC Name3-(hydroxymethyl)piperidine-1-sulfinate
SMILESO=S([O-])N1CCCC(CO)C1
InChIInChI=1S/C6H13NO3S/c8-5-6-2-1-3-7(4-6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1
InChIKeyBBQIYIFQRCZYMC-UHFFFAOYSA-M
XLogP-0.52
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 ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Methyl-3-piperidyl)methanol
CID 97998
(1-Methanesulfonylpiperidin-3-yl)methanol
CID 3330233
(s)-(1-Methylpiperidin-3-yl)methanol
CID 920114
[5-(Hydroxymethyl)piperidinyl]methanol
CID 129746225
(1-Fluoropiperidin-3-yl)methanol
CID 151536798
(1-Chloropiperidin-3-yl)methanol
CID 123689444
(R)-(1-methylpiperidin-3-yl)methanol
CID 920113
1-[3-(Hydroxymethyl)piperidin-1-yl]ethanol
CID 3024067
3-[3-(Hydroxymethyl)piperidin-1-yl]propan-1-ol
CID 13586020
1,5-Dimethylpiperidin-2-ol
CID 21702779
1,3-Dimethylpiperidin-2-ol
CID 21702799
(1-Phosphanylpiperidin-3-yl)methanol
CID 53814242

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)piperidine-1-sulfinate?
The IUPAC name of 3-(hydroxymethyl)piperidine-1-sulfinate (CID 57287025) is 3-(hydroxymethyl)piperidine-1-sulfinate.
What is the SMILES notation for 3-(hydroxymethyl)piperidine-1-sulfinate?
The canonical SMILES for 3-(hydroxymethyl)piperidine-1-sulfinate is O=S([O-])N1CCCC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)piperidine-1-sulfinate?
The InChIKey is BBQIYIFQRCZYMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13NO3S/c8-5-6-2-1-3-7(4-6)11(9)10/h6,8H,1-5H2,(H,9,10)/p-1.
What are the key properties of 3-(hydroxymethyl)piperidine-1-sulfinate?
3-(hydroxymethyl)piperidine-1-sulfinate has a molecular weight of 178.23 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)piperidine-1-sulfinate is sourced from PubChem (CID 57287025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).