1-(benzenesulfonyl)aziridine

C8H9NO2S — CID 25141

IUPAC1-(benzenesulfonyl)aziridine
SMILESO=S(=O)(c1ccccc1)N1CC1
InChIInChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyAXWKGBIMVDATLR-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.69
Rot. Bonds2

About 1-(benzenesulfonyl)aziridine

1-(benzenesulfonyl)aziridine (PubChem CID 25141) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 1-(benzenesulfonyl)aziridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)aziridine
PubChem CID25141
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name1-(benzenesulfonyl)aziridine
SMILESO=S(=O)(c1ccccc1)N1CC1
InChIInChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyAXWKGBIMVDATLR-UHFFFAOYSA-N
XLogP0.69
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)aziridine?
The IUPAC name of 1-(benzenesulfonyl)aziridine (CID 25141) is 1-(benzenesulfonyl)aziridine.
What is the SMILES notation for 1-(benzenesulfonyl)aziridine?
The canonical SMILES for 1-(benzenesulfonyl)aziridine is O=S(=O)(c1ccccc1)N1CC1.
What is the InChIKey of 1-(benzenesulfonyl)aziridine?
The InChIKey is AXWKGBIMVDATLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-(benzenesulfonyl)aziridine?
1-(benzenesulfonyl)aziridine has a molecular weight of 183.23 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)aziridine is sourced from PubChem (CID 25141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).