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386715-51-1 molecular structure
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2-methanesulfonyl-1-(6-methylpyridin-2-yl)ethan-1-one

ChemBase ID: 10153
Molecular Formular: C9H11NO3S
Molecular Mass: 213.25354
Monoisotopic Mass: 213.04596422
SMILES and InChIs

SMILES:
c1c(nc(cc1)C(=O)CS(=O)(=O)C)C
Canonical SMILES:
Cc1cccc(n1)C(=O)CS(=O)(=O)C
InChI:
InChI=1S/C9H11NO3S/c1-7-4-3-5-8(10-7)9(11)6-14(2,12)13/h3-5H,6H2,1-2H3
InChIKey:
RIIUSEYOSRDNLM-UHFFFAOYSA-N

Cite this record

CBID:10153 http://www.chembase.cn/molecule-10153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methanesulfonyl-1-(6-methylpyridin-2-yl)ethan-1-one
IUPAC Traditional name
2-methanesulfonyl-1-(6-methylpyridin-2-yl)ethanone
Synonyms
2-Methyl-6-(2-methylsulphonylacetyl)pyridine
1-(6-Methylpyridin-2-yl)-2-methylsulphonylethanone
1-(6-Methylpyridin-2-yl)-2-methylsulfonylethanone
CAS Number
386715-51-1
MDL Number
MFCD01941311
PubChem SID
160973460
PubChem CID
2736945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0186877  H Acceptors
H Donor LogD (pH = 5.5) -1.8918033 
LogD (pH = 7.4) -3.084564  Log P -0.7376272 
Molar Refractivity 52.2483 cm3 Polarizability 20.999552 Å3
Polar Surface Area 64.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
65-67°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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