2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid

C6H12N2O3S — CID 84664064

IUPAC2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid
SMILESCN(C(=O)CS(=O)O)C1CNC1
InChIInChI=1S/C6H12N2O3S/c1-8(5-2-7-3-5)6(9)4-12(10)11/h5,7H,2-4H2,1H3,(H,10,11)
InChIKeyRGDXXUFXZPGANE-UHFFFAOYSA-N
MW192.24 g/mol
LogP-1.36
Rot. Bonds3

About 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid

2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid (PubChem CID 84664064) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid.

Molecular Properties

Compound Name2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid
PubChem CID84664064
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid
SMILESCN(C(=O)CS(=O)O)C1CNC1
InChIInChI=1S/C6H12N2O3S/c1-8(5-2-7-3-5)6(9)4-12(10)11/h5,7H,2-4H2,1H3,(H,10,11)
InChIKeyRGDXXUFXZPGANE-UHFFFAOYSA-N
XLogP-1.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pyrrolidin-3-yl)amino]-2-oxoethanesulfinic acid
CID 84674319
N-(azetidin-3-yl)-N-methylhexanamide
CID 66186842
N-(azetidin-3-yl)-N-methyl-2-propan-2-yloxyacetamide
CID 112603470
N-(azetidin-3-yl)-3-cyclohexyl-N-methylpropanamide
CID 66185701
2-(azetidin-3-yl)-N-cyclobutyl-N-methylacetamide
CID 115739566
N-methyl-N-pyrrolidin-3-ylpropanamide
CID 60807525
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229082
N-[2-[azetidin-3-yl(methyl)amino]-2-oxoethyl]benzamide
CID 66185921
N-(azetidin-3-yl)-N-methyl-3-(oxolan-2-yl)propanamide
CID 66187540
2-[azetidin-3-yl(methyl)amino]acetic acid;dihydrochloride
CID 146154016
N,4,4-trimethyl-N-pyrrolidin-3-ylpentanamide;hydrochloride
CID 119554778
N-(azetidin-3-yl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 66188008

Frequently Asked Questions

What is the IUPAC name of 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid?
The IUPAC name of 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid (CID 84664064) is 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid.
What is the SMILES notation for 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid?
The canonical SMILES for 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid is CN(C(=O)CS(=O)O)C1CNC1.
What is the InChIKey of 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid?
The InChIKey is RGDXXUFXZPGANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-8(5-2-7-3-5)6(9)4-12(10)11/h5,7H,2-4H2,1H3,(H,10,11).
What are the key properties of 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid?
2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid has a molecular weight of 192.24 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[azetidin-3-yl(methyl)amino]-2-oxoethanesulfinic acid is sourced from PubChem (CID 84664064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).