2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine

C13H19NO3S — CID 116869588

IUPAC2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine
SMILESCCS(=O)(=O)c1ccc(C2(CCN)COC2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-18(15,16)12-5-3-11(4-6-12)13(7-8-14)9-17-10-13/h3-6H,2,7-10,14H2,1H3
InChIKeyBOUOZQKIMLWSKC-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.10
Rot. Bonds5

About 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine

2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine (PubChem CID 116869588) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine
PubChem CID116869588
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine
SMILESCCS(=O)(=O)c1ccc(C2(CCN)COC2)cc1
InChIInChI=1S/C13H19NO3S/c1-2-18(15,16)12-5-3-11(4-6-12)13(7-8-14)9-17-10-13/h3-6H,2,7-10,14H2,1H3
InChIKeyBOUOZQKIMLWSKC-UHFFFAOYSA-N
XLogP1.10
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine?
The IUPAC name of 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine (CID 116869588) is 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine.
What is the SMILES notation for 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine?
The canonical SMILES for 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine is CCS(=O)(=O)c1ccc(C2(CCN)COC2)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine?
The InChIKey is BOUOZQKIMLWSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-2-18(15,16)12-5-3-11(4-6-12)13(7-8-14)9-17-10-13/h3-6H,2,7-10,14H2,1H3.
What are the key properties of 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine?
2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylphenyl)oxetan-3-yl]ethanamine is sourced from PubChem (CID 116869588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).