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1074-68-6 molecular structure
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2-(methylsulfanyl)pyrimidine-4-carbaldehyde

ChemBase ID: 66708
Molecular Formular: C6H6N2OS
Molecular Mass: 154.18964
Monoisotopic Mass: 154.02008382
SMILES and InChIs

SMILES:
c1(nc(ccn1)C=O)SC
Canonical SMILES:
CSc1nccc(n1)C=O
InChI:
InChI=1S/C6H6N2OS/c1-10-6-7-3-2-5(4-9)8-6/h2-4H,1H3
InChIKey:
QGJXHPACBLAFFJ-UHFFFAOYSA-N

Cite this record

CBID:66708 http://www.chembase.cn/molecule-66708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)pyrimidine-4-carbaldehyde
IUPAC Traditional name
2-(methylsulfanyl)pyrimidine-4-carbaldehyde
Synonyms
2-Methylsulfanylpyrimidine-4-carbaldehyde
2-(methylthio)pyrimidine-4-carbaldehyde
CAS Number
1074-68-6
MDL Number
MFCD02683211
PubChem SID
162032444
PubChem CID
15407008

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.74378  LogD (pH = 7.4) 1.7437841 
Log P 1.7437841  Molar Refractivity 41.626 cm3
Polarizability 15.3773575 Å3 Polar Surface Area 42.85 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
95+% expand Show data source
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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