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MFCD09702438 molecular structure
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1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethan-1-one

ChemBase ID: 91783
Molecular Formular: C7H8N2OS
Molecular Mass: 168.21622
Monoisotopic Mass: 168.03573389
SMILES and InChIs

SMILES:
n1c(nc(c(c1)C(=O)C)C)S
Canonical SMILES:
Sc1ncc(c(n1)C)C(=O)C
InChI:
InChI=1S/C7H8N2OS/c1-4-6(5(2)10)3-8-7(11)9-4/h3H,1-2H3,(H,8,9,11)
InChIKey:
QEVUYJPXUAFEFQ-UHFFFAOYSA-N

Cite this record

CBID:91783 http://www.chembase.cn/molecule-91783.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethan-1-one
IUPAC Traditional name
1-(4-methyl-2-sulfanylpyrimidin-5-yl)ethanone
Synonyms
1-(2-Mercapto-4-methylpyrimidin-5-yl)ethanone
5-Acetyl-4-methylpyrimidine-2-thiol
MDL Number
MFCD09702438
PubChem SID
162078482
PubChem CID
26967466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR7632 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.001259  H Acceptors
H Donor LogD (pH = 5.5) 0.51061183 
LogD (pH = 7.4) 0.5004103  Log P 0.51074636 
Molar Refractivity 45.6724 cm3 Polarizability 17.129238 Å3
Polar Surface Area 42.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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