1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone

C14H19NO2S — CID 66290961

IUPAC1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCC1CNC1
InChIInChI=1S/C14H19NO2S/c1-11(16)13-4-2-3-5-14(13)17-6-7-18-10-12-8-15-9-12/h2-5,12,15H,6-10H2,1H3
InChIKeyRXIRWWDFMZZSRD-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.22
Rot. Bonds7

About 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone

1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone (PubChem CID 66290961) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone
PubChem CID66290961
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSCC1CNC1
InChIInChI=1S/C14H19NO2S/c1-11(16)13-4-2-3-5-14(13)17-6-7-18-10-12-8-15-9-12/h2-5,12,15H,6-10H2,1H3
InChIKeyRXIRWWDFMZZSRD-UHFFFAOYSA-N
XLogP2.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3-phenylpropylsulfanyl)ethoxy]phenyl]ethanone
CID 112768989
2-[2-(cyclopentylmethylsulfanyl)ethoxy]benzohydrazide
CID 63589929
1-[2-[2-(3-amino-2-methylpropyl)sulfanylethoxy]phenyl]ethanone
CID 66226580
N-(2-acetylphenyl)-2-(azetidin-3-ylmethylsulfanyl)acetamide
CID 66288630
1-[2-(2-iodoethoxy)phenyl]ethanone
CID 64788575
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
1-[2-[2-(4-bromophenyl)sulfanylethoxy]phenyl]ethanone
CID 43412618
1-[2-[2-(2-methoxyphenyl)sulfanylethoxy]phenyl]ethanone
CID 61292258
1-[2-[2-(3-aminoazetidin-1-yl)ethoxy]phenyl]ethanone
CID 65250241
2-[3-(cyclopentylmethylsulfanyl)propoxy]benzoic acid
CID 63119953
1-[2-[2-(1-phenylethylsulfanyl)ethoxy]phenyl]ethanone
CID 112769086
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone (CID 66290961) is 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSCC1CNC1.
What is the InChIKey of 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone?
The InChIKey is RXIRWWDFMZZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-11(16)13-4-2-3-5-14(13)17-6-7-18-10-12-8-15-9-12/h2-5,12,15H,6-10H2,1H3.
What are the key properties of 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone?
1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone has a molecular weight of 265.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(azetidin-3-ylmethylsulfanyl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 66290961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).