1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone

C13H18O3S — CID 64639729

IUPAC1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone
SMILESCOCCS(=O)CC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)13(14)9-17(15)7-6-16-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDKWVJBSGKDBVST-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.88
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone

1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone (PubChem CID 64639729) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone
PubChem CID64639729
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone
SMILESCOCCS(=O)CC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)13(14)9-17(15)7-6-16-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyDKWVJBSGKDBVST-UHFFFAOYSA-N
XLogP1.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
2-butylsulfinyl-1-(2-methoxy-4-methylphenyl)ethanone
CID 64640336
1-(2,5-dimethylphenyl)-2-(4-methoxyphenyl)ethanone
CID 43337271
1-(2,5-dimethylphenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759462
2-amino-1-(2,5-dimethylphenyl)-3-methoxypropan-1-one
CID 116594205
3-methoxy-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 62796966
2-[2-(2,5-dimethylphenyl)-2-oxoethoxy]acetic acid
CID 61328943
1-(2,5-dimethylphenyl)-2-(4-methylphenoxy)ethanone
CID 43413063
1-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]propan-1-one
CID 61427717
1-(2,4-dimethylphenyl)-2-(2-methylpropylsulfinyl)ethanone
CID 64639917
1-(2,5-dimethylphenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78761549
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,5-dimethylphenyl)methanone
CID 115805999

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone (CID 64639729) is 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone is COCCS(=O)CC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone?
The InChIKey is DKWVJBSGKDBVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10-4-5-11(2)12(8-10)13(14)9-17(15)7-6-16-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone?
1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone has a molecular weight of 254.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(2-methoxyethylsulfinyl)ethanone is sourced from PubChem (CID 64639729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).