1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone

C13H18O5S2 — CID 64635480

IUPAC1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18O5S2/c1-10-4-5-11(13(8-10)18-2)12(14)9-19(15)6-7-20(3,16)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyYZPNQGJWHYXGMC-UHFFFAOYSA-N
MW318.42 g/mol
LogP0.98
Rot. Bonds7

About 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone

1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone (PubChem CID 64635480) has the molecular formula C13H18O5S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone
PubChem CID64635480
Molecular FormulaC13H18O5S2
Molecular Weight318.42 g/mol
Exact Mass318.06
IUPAC Name1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone
SMILESCOc1cc(C)ccc1C(=O)CS(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H18O5S2/c1-10-4-5-11(13(8-10)18-2)12(14)9-19(15)6-7-20(3,16)17/h4-5,8H,6-7,9H2,1-3H3
InChIKeyYZPNQGJWHYXGMC-UHFFFAOYSA-N
XLogP0.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-butylsulfinyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 64640336
1-(2-methoxy-4-methylphenyl)-2-thiophen-2-ylsulfinylethanone
CID 64640483
2-(2-fluorophenyl)sulfinyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 64636678
2-(3,5-dimethylphenyl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 106790381
1-(2-methoxy-4-methylphenyl)-2-(2-methylpropylsulfonyl)ethanone
CID 64642175
1-(2-methoxy-5-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanamine
CID 64674922
1-(2-methoxy-4-methylphenyl)-5,5-dimethylhexan-1-one
CID 114209847
1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone
CID 64639729
1-(2-methoxy-4-methylphenyl)-2-prop-2-enoxyethanone
CID 62029110
2-methoxy-4-methyl-1-(2-methylsulfonylethoxy)benzene
CID 58551430
2-[2-(2-methoxyethoxy)ethoxy]-1-(2-methoxy-4-methylphenyl)ethanone
CID 104563929
1-(2-methoxy-4-methylphenyl)-2-thiophen-2-ylsulfanylethanone
CID 43801932

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone?
The IUPAC name of 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone (CID 64635480) is 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone.
What is the SMILES notation for 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone?
The canonical SMILES for 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone is COc1cc(C)ccc1C(=O)CS(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone?
The InChIKey is YZPNQGJWHYXGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S2/c1-10-4-5-11(13(8-10)18-2)12(14)9-19(15)6-7-20(3,16)17/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone?
1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone has a molecular weight of 318.42 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-methylphenyl)-2-(2-methylsulfonylethylsulfinyl)ethanone is sourced from PubChem (CID 64635480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).