1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone

C13H18O4S — CID 64637403

IUPAC1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone
SMILESCOCCCS(=O)CC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O4S/c1-16-7-4-8-18(15)10-13(14)11-5-3-6-12(9-11)17-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyAQWFIGZJXVUXOE-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.66
Rot. Bonds8

About 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone

1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone (PubChem CID 64637403) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone
PubChem CID64637403
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone
SMILESCOCCCS(=O)CC(=O)c1cccc(OC)c1
InChIInChI=1S/C13H18O4S/c1-16-7-4-8-18(15)10-13(14)11-5-3-6-12(9-11)17-2/h3,5-6,9H,4,7-8,10H2,1-2H3
InChIKeyAQWFIGZJXVUXOE-UHFFFAOYSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfinyl-1-(3-methoxyphenyl)ethanone
CID 64640337
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
1-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfinylethanone
CID 64635946
1-(3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanone
CID 64635886
2-(4-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64641307
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
4-fluoro-1-(3-methoxyphenyl)butan-1-one
CID 135043866
2-[ethyl(2-methoxyethyl)amino]-1-(3-methoxyphenyl)ethanone
CID 61446317
2-(3-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64635118
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 11276228

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone?
The IUPAC name of 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone (CID 64637403) is 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone?
The canonical SMILES for 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone is COCCCS(=O)CC(=O)c1cccc(OC)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone?
The InChIKey is AQWFIGZJXVUXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-7-4-8-18(15)10-13(14)11-5-3-6-12(9-11)17-2/h3,5-6,9H,4,7-8,10H2,1-2H3.
What are the key properties of 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone?
1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone has a molecular weight of 270.35 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-(3-methoxypropylsulfinyl)ethanone is sourced from PubChem (CID 64637403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).