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MFCD00124285 molecular structure
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2-(methylsulfanyl)-6-phenylpyrimidin-4-ol

ChemBase ID: 92773
Molecular Formular: C11H10N2OS
Molecular Mass: 218.2749
Monoisotopic Mass: 218.05138395
SMILES and InChIs

SMILES:
n1c(nc(cc1c1ccccc1)O)SC
Canonical SMILES:
CSc1nc(O)cc(n1)c1ccccc1
InChI:
InChI=1S/C11H10N2OS/c1-15-11-12-9(7-10(14)13-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13,14)
InChIKey:
JSYZOQNANLSNMY-UHFFFAOYSA-N

Cite this record

CBID:92773 http://www.chembase.cn/molecule-92773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-6-phenylpyrimidin-4-ol
IUPAC Traditional name
2-(methylsulfanyl)-6-phenylpyrimidin-4-ol
Synonyms
4-Hydroxy-2-(methylthio)-6-phenylpyrimidine
MDL Number
MFCD00124285
PubChem SID
162079471
PubChem CID
241164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 241164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 12.726967 
H Acceptors H Donor
LogD (pH = 5.5) 3.6806898  LogD (pH = 7.4) 3.6807044 
Log P 3.6807065  Molar Refractivity 62.4858 cm3
Polarizability 25.032358 Å3 Polar Surface Area 46.01 Å2
Rotatable Bonds

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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