1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone

C12H16O2S — CID 43789568

IUPAC1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCCSCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C12H16O2S/c1-4-15-8-11-7-10(9(2)13)5-6-12(11)14-3/h5-7H,4,8H2,1-3H3
InChIKeyXWFWLUJATVIYRK-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone

1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone (PubChem CID 43789568) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
PubChem CID43789568
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
SMILESCCSCc1cc(C(C)=O)ccc1OC
InChIInChI=1S/C12H16O2S/c1-4-15-8-11-7-10(9(2)13)5-6-12(11)14-3/h5-7H,4,8H2,1-3H3
InChIKeyXWFWLUJATVIYRK-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422
N'-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 8637344
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone (CID 43789568) is 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone is CCSCc1cc(C(C)=O)ccc1OC.
What is the InChIKey of 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone?
The InChIKey is XWFWLUJATVIYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-15-8-11-7-10(9(2)13)5-6-12(11)14-3/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone?
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone has a molecular weight of 224.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 43789568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).