1-benzylsulfonylaziridine

C9H11NO2S — CID 3558610

IUPAC1-benzylsulfonylaziridine
SMILESO=S(=O)(Cc1ccccc1)N1CC1
InChIInChI=1S/C9H11NO2S/c11-13(12,10-6-7-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyLXRYXHPECAPIQA-UHFFFAOYSA-N
MW197.26 g/mol
LogP0.83
Rot. Bonds3

About 1-benzylsulfonylaziridine

1-benzylsulfonylaziridine (PubChem CID 3558610) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-benzylsulfonylaziridine.

Molecular Properties

Compound Name1-benzylsulfonylaziridine
PubChem CID3558610
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-benzylsulfonylaziridine
SMILESO=S(=O)(Cc1ccccc1)N1CC1
InChIInChI=1S/C9H11NO2S/c11-13(12,10-6-7-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyLXRYXHPECAPIQA-UHFFFAOYSA-N
XLogP0.83
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 50.83
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-benzylsulfonylaziridine?
The IUPAC name of 1-benzylsulfonylaziridine (CID 3558610) is 1-benzylsulfonylaziridine.
What is the SMILES notation for 1-benzylsulfonylaziridine?
The canonical SMILES for 1-benzylsulfonylaziridine is O=S(=O)(Cc1ccccc1)N1CC1.
What is the InChIKey of 1-benzylsulfonylaziridine?
The InChIKey is LXRYXHPECAPIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c11-13(12,10-6-7-10)8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 1-benzylsulfonylaziridine?
1-benzylsulfonylaziridine has a molecular weight of 197.26 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonylaziridine is sourced from PubChem (CID 3558610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).