(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one

C15H21NO2S — CID 97126152

IUPAC(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCc1ccccc1OC1CN(C(=O)[C@@H](C)SC)C1
InChIInChI=1S/C15H21NO2S/c1-4-12-7-5-6-8-14(12)18-13-9-16(10-13)15(17)11(2)19-3/h5-8,11,13H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHNQNWMVCGJDDLS-LLVKDONJSA-N
MW279.41 g/mol
LogP2.59
Rot. Bonds5

About (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one

(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 97126152) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID97126152
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCCc1ccccc1OC1CN(C(=O)[C@@H](C)SC)C1
InChIInChI=1S/C15H21NO2S/c1-4-12-7-5-6-8-14(12)18-13-9-16(10-13)15(17)11(2)19-3/h5-8,11,13H,4,9-10H2,1-3H3/t11-/m1/s1
InChIKeyHNQNWMVCGJDDLS-LLVKDONJSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 70723771
[2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl]urea
CID 72866935
(1-ethyl-5-methylpyrazol-3-yl)-[3-(2-ethylphenoxy)azetidin-1-yl]methanone
CID 70719596
(2S)-2-ethoxy-1-[3-(2-fluorophenoxy)azetidin-1-yl]propan-1-one
CID 126438416
[3-(2-ethylphenoxy)azetidin-1-yl]-(1H-indol-5-yl)methanone
CID 70779616
[3-(2-ethylphenoxy)azetidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 70717345
[3-(dimethylamino)phenyl]-[3-(2-ethylphenoxy)azetidin-1-yl]methanone
CID 70710333
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
(3S)-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 97277699
3-(2-ethylphenoxy)cyclobutan-1-ol
CID 66366906
(3-cyclopropyl-5-methylpyrazolidin-4-yl)-[3-(2-ethylphenoxy)azetidin-1-yl]methanone
CID 134081054
[3-(2-ethylphenoxy)azetidin-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 72899316

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one (CID 97126152) is (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one is CCc1ccccc1OC1CN(C(=O)[C@@H](C)SC)C1.
What is the InChIKey of (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is HNQNWMVCGJDDLS-LLVKDONJSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-4-12-7-5-6-8-14(12)18-13-9-16(10-13)15(17)11(2)19-3/h5-8,11,13H,4,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 279.41 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 97126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).