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5751-20-2 molecular structure
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2-(methylsulfanyl)pyrimidin-4-ol

ChemBase ID: 63767
Molecular Formular: C5H6N2OS
Molecular Mass: 142.17894
Monoisotopic Mass: 142.02008382
SMILES and InChIs

SMILES:
c1cnc(nc1O)SC
Canonical SMILES:
CSc1nc(O)ccn1
InChI:
InChI=1S/C5H6N2OS/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
InChIKey:
UYHSQVMHSFXUOA-UHFFFAOYSA-N

Cite this record

CBID:63767 http://www.chembase.cn/molecule-63767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)pyrimidin-4-ol
IUPAC Traditional name
2-(methylsulfanyl)pyrimidin-4-ol
Synonyms
2-Methylthiopyrimidin-4-ol
CAS Number
5751-20-2
MDL Number
MFCD00047373
PubChem SID
162029506
PubChem CID
79823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069092 external link Add to cart Please log in.
Data Source Data ID
PubChem 79823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.772786  H Acceptors
H Donor LogD (pH = 5.5) 1.6475976 
LogD (pH = 7.4) 1.6476285  Log P 1.6476308 
Molar Refractivity 37.7216 cm3 Polarizability 14.085351 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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