1-(disulfanyl)azetidine-3-carboxylic acid

C4H7NO2S2 — CID 123734327

IUPAC1-(disulfanyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(SS)C1
InChIInChI=1S/C4H7NO2S2/c6-4(7)3-1-5(2-3)9-8/h3,8H,1-2H2,(H,6,7)
InChIKeyHEYLBEJIKZPTAM-UHFFFAOYSA-N
MW165.24 g/mol
LogP0.50
Rot. Bonds2

About 1-(disulfanyl)azetidine-3-carboxylic acid

1-(disulfanyl)azetidine-3-carboxylic acid (PubChem CID 123734327) has the molecular formula C4H7NO2S2 and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(disulfanyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(disulfanyl)azetidine-3-carboxylic acid
PubChem CID123734327
Molecular FormulaC4H7NO2S2
Molecular Weight165.24 g/mol
Exact Mass164.99
IUPAC Name1-(disulfanyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(SS)C1
InChIInChI=1S/C4H7NO2S2/c6-4(7)3-1-5(2-3)9-8/h3,8H,1-2H2,(H,6,7)
InChIKeyHEYLBEJIKZPTAM-UHFFFAOYSA-N
XLogP0.50
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(disulfanyl)azetidine-3-carboxylic acid (CID 123734327) is 1-(disulfanyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(disulfanyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(disulfanyl)azetidine-3-carboxylic acid is O=C(O)C1CN(SS)C1.
What is the InChIKey of 1-(disulfanyl)azetidine-3-carboxylic acid?
The InChIKey is HEYLBEJIKZPTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S2/c6-4(7)3-1-5(2-3)9-8/h3,8H,1-2H2,(H,6,7).
What are the key properties of 1-(disulfanyl)azetidine-3-carboxylic acid?
1-(disulfanyl)azetidine-3-carboxylic acid has a molecular weight of 165.24 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 123734327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).