1-(2-phenylethynylsulfonyl)azetidine

C11H11NO2S — CID 58914859

IUPAC1-(2-phenylethynylsulfonyl)azetidine
SMILESO=S(=O)(C#Cc1ccccc1)N1CCC1
InChIInChI=1S/C11H11NO2S/c13-15(14,12-8-4-9-12)10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,8-9H2
InChIKeyCOCNXLHCBDIBPA-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.03
Rot. Bonds1

About 1-(2-phenylethynylsulfonyl)azetidine

1-(2-phenylethynylsulfonyl)azetidine (PubChem CID 58914859) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-(2-phenylethynylsulfonyl)azetidine.

Molecular Properties

Compound Name1-(2-phenylethynylsulfonyl)azetidine
PubChem CID58914859
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name1-(2-phenylethynylsulfonyl)azetidine
SMILESO=S(=O)(C#Cc1ccccc1)N1CCC1
InChIInChI=1S/C11H11NO2S/c13-15(14,12-8-4-9-12)10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,8-9H2
InChIKeyCOCNXLHCBDIBPA-UHFFFAOYSA-N
XLogP1.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2-phenylethynylsulfonyl)azetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethynylsulfonyl)azetidine?
The IUPAC name of 1-(2-phenylethynylsulfonyl)azetidine (CID 58914859) is 1-(2-phenylethynylsulfonyl)azetidine.
What is the SMILES notation for 1-(2-phenylethynylsulfonyl)azetidine?
The canonical SMILES for 1-(2-phenylethynylsulfonyl)azetidine is O=S(=O)(C#Cc1ccccc1)N1CCC1.
What is the InChIKey of 1-(2-phenylethynylsulfonyl)azetidine?
The InChIKey is COCNXLHCBDIBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c13-15(14,12-8-4-9-12)10-7-11-5-2-1-3-6-11/h1-3,5-6H,4,8-9H2.
What are the key properties of 1-(2-phenylethynylsulfonyl)azetidine?
1-(2-phenylethynylsulfonyl)azetidine has a molecular weight of 221.28 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethynylsulfonyl)azetidine is sourced from PubChem (CID 58914859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).