3-(hydroxymethyl)azetidine-1-sulfinate

C4H8NO3S- — CID 155397027

IUPAC3-(hydroxymethyl)azetidine-1-sulfinate
SMILESO=S([O-])N1CC(CO)C1
InChIInChI=1S/C4H9NO3S/c6-3-4-1-5(2-4)9(7)8/h4,6H,1-3H2,(H,7,8)/p-1
InChIKeyUQILZPNQSZKCNJ-UHFFFAOYSA-M
MW150.18 g/mol
LogP-1.30
Rot. Bonds2

About 3-(hydroxymethyl)azetidine-1-sulfinate

3-(hydroxymethyl)azetidine-1-sulfinate (PubChem CID 155397027) has the molecular formula C4H8NO3S- and a molecular weight of 150.18 g/mol. Its IUPAC name is 3-(hydroxymethyl)azetidine-1-sulfinate.

Molecular Properties

Compound Name3-(hydroxymethyl)azetidine-1-sulfinate
PubChem CID155397027
Molecular FormulaC4H8NO3S-
Molecular Weight150.18 g/mol
Exact Mass150.02
IUPAC Name3-(hydroxymethyl)azetidine-1-sulfinate
SMILESO=S([O-])N1CC(CO)C1
InChIInChI=1S/C4H9NO3S/c6-3-4-1-5(2-4)9(7)8/h4,6H,1-3H2,(H,7,8)/p-1
InChIKeyUQILZPNQSZKCNJ-UHFFFAOYSA-M
XLogP-1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 5-1.30
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

1,5-diazabicyclo[3.2.2]nonan-3-ylmethanol
CID 126580611
3-(hydroxymethyl)-N-methylpiperidine-1-sulfinamide
CID 145367552
ethane;(1-propan-2-ylazetidin-3-yl)methanol
CID 156813140
3-acetylsulfanylazetidine-1-sulfinate
CID 90709049
(1-cyclopropylazetidin-3-yl)methanol
CID 152748415
(3R)-3-aminopiperidine-1-sulfinate
CID 134503902
[1-(3-chloropropylsulfonyl)azetidin-3-yl]methanol
CID 107858946
sodium;ethane-1,2-diol;hydrogen sulfite
CID 23678211
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
3-[4-(hydroxymethyl)cyclohexyl]propan-1-ol
CID 56606356
4-(hydroxymethyl)piperidine-1-carboxylate
CID 18454833

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)azetidine-1-sulfinate?
The IUPAC name of 3-(hydroxymethyl)azetidine-1-sulfinate (CID 155397027) is 3-(hydroxymethyl)azetidine-1-sulfinate.
What is the SMILES notation for 3-(hydroxymethyl)azetidine-1-sulfinate?
The canonical SMILES for 3-(hydroxymethyl)azetidine-1-sulfinate is O=S([O-])N1CC(CO)C1.
What is the InChIKey of 3-(hydroxymethyl)azetidine-1-sulfinate?
The InChIKey is UQILZPNQSZKCNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9NO3S/c6-3-4-1-5(2-4)9(7)8/h4,6H,1-3H2,(H,7,8)/p-1.
What are the key properties of 3-(hydroxymethyl)azetidine-1-sulfinate?
3-(hydroxymethyl)azetidine-1-sulfinate has a molecular weight of 150.18 g/mol, XLogP of -1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)azetidine-1-sulfinate is sourced from PubChem (CID 155397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).