1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone

C19H21NO2S — CID 53034628

IUPAC1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(COC2CN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO2S/c1-15-7-9-16(10-8-15)13-22-17-11-20(12-17)19(21)14-23-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3
InChIKeyJEKRILRUKUAIHY-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.51
Rot. Bonds6

About 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone

1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 53034628) has the molecular formula C19H21NO2S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
PubChem CID53034628
Molecular FormulaC19H21NO2S
Molecular Weight327.45 g/mol
Exact Mass327.13
IUPAC Name1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
SMILESCc1ccc(COC2CN(C(=O)CSc3ccccc3)C2)cc1
InChIInChI=1S/C19H21NO2S/c1-15-7-9-16(10-8-15)13-22-17-11-20(12-17)19(21)14-23-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3
InChIKeyJEKRILRUKUAIHY-UHFFFAOYSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034648
1-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 70748789
2-[1-[2-(4-methylphenyl)sulfanylacetyl]azetidin-3-yl]acetic acid
CID 64603572
2-phenylsulfanyl-1-[(3S)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580927
2-phenylsulfanyl-1-[(3R)-3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
CID 96580928
(4-chlorophenyl)-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]methanone
CID 53008478
[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]-(4-methylphenyl)methanone
CID 53034640
(3S)-3-[(4-methylphenyl)methoxy]-N-phenylpiperidine-1-carboxamide
CID 93223987
2-[1-(2-phenylsulfanylacetyl)azetidin-3-yl]propanoic acid
CID 116681574
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
2-phenylsulfanyl-1-(3-propoxypiperidin-1-yl)ethanone
CID 91786439
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]propan-1-one
CID 53034672

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone (CID 53034628) is 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone is Cc1ccc(COC2CN(C(=O)CSc3ccccc3)C2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is JEKRILRUKUAIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2S/c1-15-7-9-16(10-8-15)13-22-17-11-20(12-17)19(21)14-23-18-5-3-2-4-6-18/h2-10,17H,11-14H2,1H3.
What are the key properties of 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone?
1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 327.45 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 53034628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).