(1-carboxyazetidin-3-yl)methanesulfinate

C5H8NO4S- — CID 174444201

IUPAC(1-carboxyazetidin-3-yl)methanesulfinate
SMILESO=C(O)N1CC(CS(=O)[O-])C1
InChIInChI=1S/C5H9NO4S/c7-5(8)6-1-4(2-6)3-11(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1
InChIKeyPFHBAYRLQHAIMG-UHFFFAOYSA-M
MW178.19 g/mol
LogP-0.52
Rot. Bonds2

About (1-carboxyazetidin-3-yl)methanesulfinate

(1-carboxyazetidin-3-yl)methanesulfinate (PubChem CID 174444201) has the molecular formula C5H8NO4S- and a molecular weight of 178.19 g/mol. Its IUPAC name is (1-carboxyazetidin-3-yl)methanesulfinate.

Molecular Properties

Compound Name(1-carboxyazetidin-3-yl)methanesulfinate
PubChem CID174444201
Molecular FormulaC5H8NO4S-
Molecular Weight178.19 g/mol
Exact Mass178.02
IUPAC Name(1-carboxyazetidin-3-yl)methanesulfinate
SMILESO=C(O)N1CC(CS(=O)[O-])C1
InChIInChI=1S/C5H9NO4S/c7-5(8)6-1-4(2-6)3-11(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1
InChIKeyPFHBAYRLQHAIMG-UHFFFAOYSA-M
XLogP-0.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
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-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
CID 174890341
3-aminoazetidine-1-carboxylic acid;hydrochloride
CID 126721297
3-(2-hydroxyethyl)azetidine-1-carboxylic acid
CID 89421066
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
(3aR)-5-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 134587542
8-(hydroxymethyl)-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 69144156
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894

Frequently Asked Questions

What is the IUPAC name of (1-carboxyazetidin-3-yl)methanesulfinate?
The IUPAC name of (1-carboxyazetidin-3-yl)methanesulfinate (CID 174444201) is (1-carboxyazetidin-3-yl)methanesulfinate.
What is the SMILES notation for (1-carboxyazetidin-3-yl)methanesulfinate?
The canonical SMILES for (1-carboxyazetidin-3-yl)methanesulfinate is O=C(O)N1CC(CS(=O)[O-])C1.
What is the InChIKey of (1-carboxyazetidin-3-yl)methanesulfinate?
The InChIKey is PFHBAYRLQHAIMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H9NO4S/c7-5(8)6-1-4(2-6)3-11(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/p-1.
What are the key properties of (1-carboxyazetidin-3-yl)methanesulfinate?
(1-carboxyazetidin-3-yl)methanesulfinate has a molecular weight of 178.19 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 (1-carboxyazetidin-3-yl)methanesulfinate is sourced from PubChem (CID 174444201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).