1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone

C13H16ClNO2S — CID 90652097

IUPAC1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO2S/c1-2-18-9-13(16)15-7-12(8-15)17-11-5-3-4-10(14)6-11/h3-6,12H,2,7-9H2,1H3
InChIKeyQZSBNNNXWXDVAS-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.68
Rot. Bonds5

About 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone

1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone (PubChem CID 90652097) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
PubChem CID90652097
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1CC(Oc2cccc(Cl)c2)C1
InChIInChI=1S/C13H16ClNO2S/c1-2-18-9-13(16)15-7-12(8-15)17-11-5-3-4-10(14)6-11/h3-6,12H,2,7-9H2,1H3
InChIKeyQZSBNNNXWXDVAS-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenoxy)azetidine-1-carbonyl chloride
CID 15042230
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-thiophen-2-ylethanone
CID 77090716
1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705467
2-(3-chlorophenoxy)-1-[3-(3-methylphenoxy)azetidin-1-yl]propan-1-one
CID 131900131
(2R)-2-[3-(3-chlorophenoxy)azetidin-1-yl]-N-ethylpropanamide
CID 124851882
2-chloro-1-[3-(3-fluorophenoxy)azetidin-1-yl]ethanone
CID 166415195
4-(3-chlorophenoxy)piperidine-1-carboxylic acid
CID 22353407
[(4R)-azepan-4-yl]-[3-(3-chlorophenoxy)azetidin-1-yl]methanone
CID 125167614
2-amino-1-[3-(3-chlorophenoxy)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120993629
1-[3-[3-(3-chlorophenoxy)azetidin-1-yl]propanoyl]piperidine-4-carboxylic acid
CID 91840541
3-[3-oxo-3-(3-phenoxyazetidin-1-yl)propyl]sulfanyl-1-(3-phenoxyazetidin-1-yl)propan-1-one
CID 166196585
2-[3-(3-chlorophenoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977338

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone?
The IUPAC name of 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone (CID 90652097) is 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone.
What is the SMILES notation for 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone?
The canonical SMILES for 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone is CCSCC(=O)N1CC(Oc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone?
The InChIKey is QZSBNNNXWXDVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-2-18-9-13(16)15-7-12(8-15)17-11-5-3-4-10(14)6-11/h3-6,12H,2,7-9H2,1H3.
What are the key properties of 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone?
1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone has a molecular weight of 285.80 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenoxy)azetidin-1-yl]-2-ethylsulfanylethanone is sourced from PubChem (CID 90652097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).