3-(aziridin-1-ylsulfonyl)propanoic acid

C5H9NO4S — CID 130470203

IUPAC3-(aziridin-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CC1
InChIInChI=1S/C5H9NO4S/c7-5(8)1-4-11(9,10)6-2-3-6/h1-4H2,(H,7,8)
InChIKeyJITCMRXOPOYKCZ-UHFFFAOYSA-N
MW179.20 g/mol
LogP-0.89
Rot. Bonds4

About 3-(aziridin-1-ylsulfonyl)propanoic acid

3-(aziridin-1-ylsulfonyl)propanoic acid (PubChem CID 130470203) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 3-(aziridin-1-ylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(aziridin-1-ylsulfonyl)propanoic acid
PubChem CID130470203
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name3-(aziridin-1-ylsulfonyl)propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CC1
InChIInChI=1S/C5H9NO4S/c7-5(8)1-4-11(9,10)6-2-3-6/h1-4H2,(H,7,8)
InChIKeyJITCMRXOPOYKCZ-UHFFFAOYSA-N
XLogP-0.89
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-(Dimethylsulfamoyl)propanoic acid
CID 28773888
2-(Dimethylsulfamoyl)propanoic acid
CID 61454534
2-(Aziridin-1-ylsulfonyl)acetic acid
CID 130470209
4-(Aziridin-1-ylsulfonyl)butanoic acid
CID 130470212
5-(Aziridin-1-ylsulfonyl)pentanoic acid
CID 130470335
3-[(2S)-2-methylaziridin-1-yl]sulfonylpropanoic acid
CID 157905125
3-[(2R)-2-methylaziridin-1-yl]sulfonylpropanoic acid
CID 157905126
3-(Diethylsulfamoyl)propanoic acid
CID 24253474
3-[Methyl(propan-2-yl)sulfamoyl]propanoic acid
CID 28773533
3-[Bis(cyanomethyl)sulfamoyl]propanoic acid
CID 28773931
3-[Ethylsulfonyl(methyl)amino]propanoic acid
CID 39239432
3-[Methyl(propylsulfonyl)amino]propanoic acid
CID 39242290

Frequently Asked Questions

What is the IUPAC name of 3-(aziridin-1-ylsulfonyl)propanoic acid?
The IUPAC name of 3-(aziridin-1-ylsulfonyl)propanoic acid (CID 130470203) is 3-(aziridin-1-ylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(aziridin-1-ylsulfonyl)propanoic acid?
The canonical SMILES for 3-(aziridin-1-ylsulfonyl)propanoic acid is O=C(O)CCS(=O)(=O)N1CC1.
What is the InChIKey of 3-(aziridin-1-ylsulfonyl)propanoic acid?
The InChIKey is JITCMRXOPOYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-5(8)1-4-11(9,10)6-2-3-6/h1-4H2,(H,7,8).
What are the key properties of 3-(aziridin-1-ylsulfonyl)propanoic acid?
3-(aziridin-1-ylsulfonyl)propanoic acid has a molecular weight of 179.20 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aziridin-1-ylsulfonyl)propanoic acid is sourced from PubChem (CID 130470203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).