(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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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).