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1124-75-0 molecular structure
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2-(methylsulfanyl)pyrimidine-4-carbonitrile

ChemBase ID: 70671
Molecular Formular: C6H5N3S
Molecular Mass: 151.189
Monoisotopic Mass: 151.02041818
SMILES and InChIs

SMILES:
c1(nc(ccn1)C#N)SC
Canonical SMILES:
CSc1nccc(n1)C#N
InChI:
InChI=1S/C6H5N3S/c1-10-6-8-3-2-5(4-7)9-6/h2-3H,1H3
InChIKey:
HOMZHGIUBGGGEL-UHFFFAOYSA-N

Cite this record

CBID:70671 http://www.chembase.cn/molecule-70671.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)pyrimidine-4-carbonitrile
IUPAC Traditional name
2-(methylsulfanyl)pyrimidine-4-carbonitrile
Synonyms
2-(Methylthio)-4-pyrimidinecarbonitrile
CAS Number
1124-75-0
MDL Number
MFCD02683212
PubChem SID
162036384
PubChem CID
295777

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 295777 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5986851  LogD (pH = 7.4) 1.5986851 
Log P 1.5986851  Molar Refractivity 40.7768 cm3
Polarizability 15.30332 Å3 Polar Surface Area 49.57 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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