1-sulfanylazetidine-3-carboxylic acid

C4H7NO2S — CID 144567286

IUPAC1-sulfanylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S)C1
InChIInChI=1S/C4H7NO2S/c6-4(7)3-1-5(8)2-3/h3,8H,1-2H2,(H,6,7)
InChIKeyBKXCOTCBQHNYHU-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.15
Rot. Bonds1

About 1-sulfanylazetidine-3-carboxylic acid

1-sulfanylazetidine-3-carboxylic acid (PubChem CID 144567286) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 1-sulfanylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-sulfanylazetidine-3-carboxylic acid
PubChem CID144567286
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name1-sulfanylazetidine-3-carboxylic acid
SMILESO=C(O)C1CN(S)C1
InChIInChI=1S/C4H7NO2S/c6-4(7)3-1-5(8)2-3/h3,8H,1-2H2,(H,6,7)
InChIKeyBKXCOTCBQHNYHU-UHFFFAOYSA-N
XLogP-0.15
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylazetidine-3-carboxylic acid
CID 20653078
1-(Fluorosulfonyl)azetidine-3-carboxylic acid
CID 138991423
1-Sulfamoylazetidine-3-carboxylic acid
CID 114958899
1-Fluoroazetidine-3-carboxylic acid
CID 140774917
3-Fluoro-1-iodoazetidine-3-carboxylic acid
CID 166778702
1-(Dimethylsulfamoyl)azetidine-3-carboxylic acid
CID 21076143
1-Phosphanylazetidine-3-carboxylic acid
CID 58494573
1-Propylazetidine-3-carboxylic acid
CID 59412167
Azanidacyclobutane-3-carboxylic acid;tungsten
CID 59424734
1-Ethyl-3-azetidinecarboxylic acid
CID 59678294
1-(Iodomethyl)azetidine-3-carboxylic acid
CID 68054426
1-Hydroxyazetidine-3-carboxylic acid
CID 69046100

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylazetidine-3-carboxylic acid?
The IUPAC name of 1-sulfanylazetidine-3-carboxylic acid (CID 144567286) is 1-sulfanylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-sulfanylazetidine-3-carboxylic acid?
The canonical SMILES for 1-sulfanylazetidine-3-carboxylic acid is O=C(O)C1CN(S)C1.
What is the InChIKey of 1-sulfanylazetidine-3-carboxylic acid?
The InChIKey is BKXCOTCBQHNYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c6-4(7)3-1-5(8)2-3/h3,8H,1-2H2,(H,6,7).
What are the key properties of 1-sulfanylazetidine-3-carboxylic acid?
1-sulfanylazetidine-3-carboxylic acid has a molecular weight of 133.17 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylazetidine-3-carboxylic acid is sourced from PubChem (CID 144567286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).