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3019-18-9 molecular structure
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2-(ethylsulfanyl)-6-methylpyrimidin-4-ol

ChemBase ID: 113162
Molecular Formular: C7H10N2OS
Molecular Mass: 170.2321
Monoisotopic Mass: 170.05138395
SMILES and InChIs

SMILES:
n1c(nc(cc1O)C)SCC
Canonical SMILES:
CCSc1nc(C)cc(n1)O
InChI:
InChI=1S/C7H10N2OS/c1-3-11-7-8-5(2)4-6(10)9-7/h4H,3H2,1-2H3,(H,8,9,10)
InChIKey:
GWLLWUMNUBVQDE-UHFFFAOYSA-N

Cite this record

CBID:113162 http://www.chembase.cn/molecule-113162.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(ethylsulfanyl)-6-methylpyrimidin-4-ol
IUPAC Traditional name
2-(ethylsulfanyl)-6-methylpyrimidin-4-ol
Synonyms
2-Ethylsulfanyl-6-methyl-pyrimidin-4-ol
CAS Number
3019-18-9
MDL Number
MFCD01150924
PubChem SID
162098323
PubChem CID
222584

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F0261-0004 external link Add to cart Please log in.
Data Source Data ID
PubChem 222584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.262066  H Acceptors
H Donor LogD (pH = 5.5) 2.0319512 
LogD (pH = 7.4) 2.0320241  Log P 2.032031 
Molar Refractivity 47.1109 cm3 Polarizability 17.678177 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.395 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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