1-sulfinoazetidine-3-carboxylic acid

C4H7NO4S — CID 118114291

IUPAC1-sulfinoazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)O)C1
InChIInChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyDQNORRBQFFGABE-UHFFFAOYSA-N
MW165.17 g/mol
LogP-0.86
Rot. Bonds2

About 1-sulfinoazetidine-3-carboxylic acid

1-sulfinoazetidine-3-carboxylic acid (PubChem CID 118114291) has the molecular formula C4H7NO4S and a molecular weight of 165.17 g/mol. Its IUPAC name is 1-sulfinoazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-sulfinoazetidine-3-carboxylic acid
PubChem CID118114291
Molecular FormulaC4H7NO4S
Molecular Weight165.17 g/mol
Exact Mass165.01
IUPAC Name1-sulfinoazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S(=O)O)C1
InChIInChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
InChIKeyDQNORRBQFFGABE-UHFFFAOYSA-N
XLogP-0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.17
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-sulfinoazetidine-3-carboxylic acid?
The IUPAC name of 1-sulfinoazetidine-3-carboxylic acid (CID 118114291) is 1-sulfinoazetidine-3-carboxylic acid.
What is the SMILES notation for 1-sulfinoazetidine-3-carboxylic acid?
The canonical SMILES for 1-sulfinoazetidine-3-carboxylic acid is O=C(O)C1CN(S(=O)O)C1.
What is the InChIKey of 1-sulfinoazetidine-3-carboxylic acid?
The InChIKey is DQNORRBQFFGABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO4S/c6-4(7)3-1-5(2-3)10(8)9/h3H,1-2H2,(H,6,7)(H,8,9).
What are the key properties of 1-sulfinoazetidine-3-carboxylic acid?
1-sulfinoazetidine-3-carboxylic acid has a molecular weight of 165.17 g/mol, XLogP of -0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfinoazetidine-3-carboxylic acid is sourced from PubChem (CID 118114291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).