4-(aziridin-1-ylsulfonyl)butanoic acid

C6H11NO4S — CID 130470212

IUPAC4-(aziridin-1-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CC1
InChIInChI=1S/C6H11NO4S/c8-6(9)2-1-5-12(10,11)7-3-4-7/h1-5H2,(H,8,9)
InChIKeyOJDZNWPHCDQYGJ-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.50
Rot. Bonds5

About 4-(aziridin-1-ylsulfonyl)butanoic acid

4-(aziridin-1-ylsulfonyl)butanoic acid (PubChem CID 130470212) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 4-(aziridin-1-ylsulfonyl)butanoic acid.

Molecular Properties

Compound Name4-(aziridin-1-ylsulfonyl)butanoic acid
PubChem CID130470212
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name4-(aziridin-1-ylsulfonyl)butanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CC1
InChIInChI=1S/C6H11NO4S/c8-6(9)2-1-5-12(10,11)7-3-4-7/h1-5H2,(H,8,9)
InChIKeyOJDZNWPHCDQYGJ-UHFFFAOYSA-N
XLogP-0.50
TPSA74.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.50
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-(Aziridin-1-ylsulfonyl)propanoic acid
CID 130470203
2-(Aziridin-1-ylsulfonyl)acetic acid
CID 130470209
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
4-(Diethylsulfamoyl)butanoic acid
CID 28513641
4-(Dimethylsulfamoyl)butanoic acid
CID 28773890
4-[Ethyl(methyl)sulfamoyl]butanoic acid
CID 43263314
3-[Ethyl(methyl)sulfamoyl]propanoic acid
CID 43263315
4-[Methyl(propyl)sulfamoyl]butanoic acid
CID 43271151
3-[Methyl(propyl)sulfamoyl]propanoic acid
CID 43271152

Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-ylsulfonyl)butanoic acid?
The IUPAC name of 4-(aziridin-1-ylsulfonyl)butanoic acid (CID 130470212) is 4-(aziridin-1-ylsulfonyl)butanoic acid.
What is the SMILES notation for 4-(aziridin-1-ylsulfonyl)butanoic acid?
The canonical SMILES for 4-(aziridin-1-ylsulfonyl)butanoic acid is O=C(O)CCCS(=O)(=O)N1CC1.
What is the InChIKey of 4-(aziridin-1-ylsulfonyl)butanoic acid?
The InChIKey is OJDZNWPHCDQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c8-6(9)2-1-5-12(10,11)7-3-4-7/h1-5H2,(H,8,9).
What are the key properties of 4-(aziridin-1-ylsulfonyl)butanoic acid?
4-(aziridin-1-ylsulfonyl)butanoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-ylsulfonyl)butanoic acid is sourced from PubChem (CID 130470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).