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87573-81-7 molecular structure
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5-ethynyl-2-(methylsulfanyl)pyrimidine

ChemBase ID: 814005
Molecular Formular: C7H6N2S
Molecular Mass: 150.20094
Monoisotopic Mass: 150.0251692
SMILES and InChIs

SMILES:
c1(cnc(nc1)SC)C#C
Canonical SMILES:
CSc1ncc(cn1)C#C
InChI:
InChI=1S/C7H6N2S/c1-3-6-4-8-7(10-2)9-5-6/h1,4-5H,2H3
InChIKey:
ZOXFIHJYIJLIDT-UHFFFAOYSA-N

Cite this record

CBID:814005 http://www.chembase.cn/molecule-814005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethynyl-2-(methylsulfanyl)pyrimidine
IUPAC Traditional name
5-ethynyl-2-(methylsulfanyl)pyrimidine
Synonyms
5-ethynyl-2-(methylthio)pyrimidine
CAS Number
87573-81-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36130 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36130 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5075648  LogD (pH = 7.4) 1.5075738 
Log P 1.507574  Molar Refractivity 40.5995 cm3
Polarizability 16.031254 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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