(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid

C6H11NO4S — CID 90713777

IUPAC(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid
SMILESCOC(C)[C@H]1C(=O)NC1S(=O)O
InChIInChI=1S/C6H11NO4S/c1-3(11-2)4-5(8)7-6(4)12(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/t3?,4-,6?/m0/s1
InChIKeyXLCNTQGWMHUHJN-ZSGNRXJESA-N
MW193.22 g/mol
LogP-0.68
Rot. Bonds3

About (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid

(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid (PubChem CID 90713777) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid.

Molecular Properties

Compound Name(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid
PubChem CID90713777
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid
SMILESCOC(C)[C@H]1C(=O)NC1S(=O)O
InChIInChI=1S/C6H11NO4S/c1-3(11-2)4-5(8)7-6(4)12(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/t3?,4-,6?/m0/s1
InChIKeyXLCNTQGWMHUHJN-ZSGNRXJESA-N
XLogP-0.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.68
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

3-[3-(1-methoxyethyl)-4-oxoazetidin-2-yl]propanal
CID 59928441
[(2R,3R)-4-oxo-3-[(1R)-1-silyloxyethyl]azetidin-2-yl] acetate
CID 173351934
(3S,4S)-3-[(1S)-1-hydroxyethyl]-4-methylazetidin-2-one
CID 55302117
4-(1-methoxyethyl)-3-methylpyrrolidin-2-one
CID 131059717
2-[3-[1-(methoxymethoxy)ethyl]-4-oxoazetidin-2-yl]acetic acid
CID 14623845
methyl (4S)-6-(1-methoxyethyl)-3,4-dimethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59942619
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
[(2R)-3-[1-(2,3-dimethylbutan-2-ylsilyloxy)ethyl]-4-oxoazetidin-2-yl] acetate
CID 173351966
[(2R,3R)-3-[1-(2,3-dimethylbutan-2-ylsilyloxy)ethyl]-4-oxoazetidin-2-yl] acetate
CID 173253870
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904
N-[(2S,3S)-2-(1-methoxyethyl)-4-oxoazetidin-3-yl]-2-phenoxyacetamide
CID 67744007

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid?
The IUPAC name of (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid (CID 90713777) is (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid.
What is the SMILES notation for (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid?
The canonical SMILES for (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid is COC(C)[C@H]1C(=O)NC1S(=O)O.
What is the InChIKey of (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid?
The InChIKey is XLCNTQGWMHUHJN-ZSGNRXJESA-N. The full InChI is InChI=1S/C6H11NO4S/c1-3(11-2)4-5(8)7-6(4)12(9)10/h3-4,6H,1-2H3,(H,7,8)(H,9,10)/t3?,4-,6?/m0/s1.
What are the key properties of (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid?
(3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid has a molecular weight of 193.22 g/mol, XLogP of -0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methoxyethyl)-4-oxoazetidine-2-sulfinic acid is sourced from PubChem (CID 90713777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).