1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one

C12H16O3S — CID 107511627

IUPAC1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
SMILESCOCC(=O)CS(=O)Cc1ccccc1C
InChIInChI=1S/C12H16O3S/c1-10-5-3-4-6-11(10)8-16(14)9-12(13)7-15-2/h3-6H,7-9H2,1-2H3
InChIKeyIBUJBPYOAPJPMG-UHFFFAOYSA-N
MW240.32 g/mol
LogP1.46
Rot. Bonds6

About 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one

1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one (PubChem CID 107511627) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
PubChem CID107511627
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
SMILESCOCC(=O)CS(=O)Cc1ccccc1C
InChIInChI=1S/C12H16O3S/c1-10-5-3-4-6-11(10)8-16(14)9-12(13)7-15-2/h3-6H,7-9H2,1-2H3
InChIKeyIBUJBPYOAPJPMG-UHFFFAOYSA-N
XLogP1.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methoxyphenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanone
CID 64635886
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
1-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanone
CID 64635884
N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
CID 47022755
2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 62769461
2-[(2-methylphenyl)methylsulfinyl]-1-(oxolan-3-yl)ethanone
CID 104756209
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(S)-(2-methylphenyl)methylsulfinyl]ethanone
CID 95318677
3-[(2-methylphenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 55112828
1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one?
The IUPAC name of 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one (CID 107511627) is 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one.
What is the SMILES notation for 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one?
The canonical SMILES for 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one is COCC(=O)CS(=O)Cc1ccccc1C.
What is the InChIKey of 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one?
The InChIKey is IBUJBPYOAPJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-10-5-3-4-6-11(10)8-16(14)9-12(13)7-15-2/h3-6H,7-9H2,1-2H3.
What are the key properties of 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one?
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one has a molecular weight of 240.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one is sourced from PubChem (CID 107511627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).