1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone

C13H16O3S — CID 79327422

IUPAC1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSC1COC1
InChIInChI=1S/C13H16O3S/c1-9(14)10-3-4-13(15-2)11(5-10)8-17-12-6-16-7-12/h3-5,12H,6-8H2,1-2H3
InChIKeyMEGALIAYSCVNHI-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.53
Rot. Bonds5

About 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone

1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone (PubChem CID 79327422) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
PubChem CID79327422
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSC1COC1
InChIInChI=1S/C13H16O3S/c1-9(14)10-3-4-13(15-2)11(5-10)8-17-12-6-16-7-12/h3-5,12H,6-8H2,1-2H3
InChIKeyMEGALIAYSCVNHI-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-[4-methoxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43789493
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
1-[3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 79127352
1-[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 55021251

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone (CID 79327422) is 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone is COc1ccc(C(C)=O)cc1CSC1COC1.
What is the InChIKey of 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone?
The InChIKey is MEGALIAYSCVNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(14)10-3-4-13(15-2)11(5-10)8-17-12-6-16-7-12/h3-5,12H,6-8H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone?
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone has a molecular weight of 252.33 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone is sourced from PubChem (CID 79327422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).