3-(4-methylphenoxy)-1-propylsulfonylazetidine

C13H19NO3S — CID 131940596

IUPAC3-(4-methylphenoxy)-1-propylsulfonylazetidine
SMILESCCCS(=O)(=O)N1CC(Oc2ccc(C)cc2)C1
InChIInChI=1S/C13H19NO3S/c1-3-8-18(15,16)14-9-13(10-14)17-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyKDRKAOHAOVEESQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.80
Rot. Bonds5

About 3-(4-methylphenoxy)-1-propylsulfonylazetidine

3-(4-methylphenoxy)-1-propylsulfonylazetidine (PubChem CID 131940596) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-(4-methylphenoxy)-1-propylsulfonylazetidine.

Molecular Properties

Compound Name3-(4-methylphenoxy)-1-propylsulfonylazetidine
PubChem CID131940596
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-(4-methylphenoxy)-1-propylsulfonylazetidine
SMILESCCCS(=O)(=O)N1CC(Oc2ccc(C)cc2)C1
InChIInChI=1S/C13H19NO3S/c1-3-8-18(15,16)14-9-13(10-14)17-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3
InChIKeyKDRKAOHAOVEESQ-UHFFFAOYSA-N
XLogP1.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenoxy)-1-propylsulfonylazetidine?
The IUPAC name of 3-(4-methylphenoxy)-1-propylsulfonylazetidine (CID 131940596) is 3-(4-methylphenoxy)-1-propylsulfonylazetidine.
What is the SMILES notation for 3-(4-methylphenoxy)-1-propylsulfonylazetidine?
The canonical SMILES for 3-(4-methylphenoxy)-1-propylsulfonylazetidine is CCCS(=O)(=O)N1CC(Oc2ccc(C)cc2)C1.
What is the InChIKey of 3-(4-methylphenoxy)-1-propylsulfonylazetidine?
The InChIKey is KDRKAOHAOVEESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-8-18(15,16)14-9-13(10-14)17-12-6-4-11(2)5-7-12/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 3-(4-methylphenoxy)-1-propylsulfonylazetidine?
3-(4-methylphenoxy)-1-propylsulfonylazetidine has a molecular weight of 269.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenoxy)-1-propylsulfonylazetidine is sourced from PubChem (CID 131940596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).