3-(benzenesulfinyl)azetidine

C9H11NOS — CID 126978660

IUPAC3-(benzenesulfinyl)azetidine
SMILESO=S(c1ccccc1)C1CNC1
InChIInChI=1S/C9H11NOS/c11-12(9-6-10-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyNCLKGPRGLPJRDK-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.77
Rot. Bonds2

About 3-(benzenesulfinyl)azetidine

3-(benzenesulfinyl)azetidine (PubChem CID 126978660) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-(benzenesulfinyl)azetidine.

Molecular Properties

Compound Name3-(benzenesulfinyl)azetidine
PubChem CID126978660
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name3-(benzenesulfinyl)azetidine
SMILESO=S(c1ccccc1)C1CNC1
InChIInChI=1S/C9H11NOS/c11-12(9-6-10-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2
InChIKeyNCLKGPRGLPJRDK-UHFFFAOYSA-N
XLogP0.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)azetidine?
The IUPAC name of 3-(benzenesulfinyl)azetidine (CID 126978660) is 3-(benzenesulfinyl)azetidine.
What is the SMILES notation for 3-(benzenesulfinyl)azetidine?
The canonical SMILES for 3-(benzenesulfinyl)azetidine is O=S(c1ccccc1)C1CNC1.
What is the InChIKey of 3-(benzenesulfinyl)azetidine?
The InChIKey is NCLKGPRGLPJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS/c11-12(9-6-10-7-9)8-4-2-1-3-5-8/h1-5,9-10H,6-7H2.
What are the key properties of 3-(benzenesulfinyl)azetidine?
3-(benzenesulfinyl)azetidine has a molecular weight of 181.26 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)azetidine is sourced from PubChem (CID 126978660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).