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81560-03-4 | 5-Bromo-2-(methylthio);pyrimidin-4(3H);-one
CAS No: 81560-03-4 Catalog No: AG005JU0 MDL No:MFCD00223721
Product Description
Catalog Number:
AG005JU0
Chemical Name:
5-Bromo-2-(methylthio);pyrimidin-4(3H);-one
CAS Number:
81560-03-4
Molecular Formula:
C5H5BrN2OS
Molecular Weight:
221.0750
MDL Number:
MFCD00223721
IUPAC Name:
5-bromo-2-methylsulfanyl-1H-pyrimidin-6-one
InChI:
InChI=1S/C5H5BrN2OS/c1-10-5-7-2-3(6)4(9)8-5/h2H,1H3,(H,7,8,9)
InChI Key:
BKWWYXOEVKZFDA-UHFFFAOYSA-N
SMILES:
CSc1ncc(c(=O)[nH]1)Br
NSC Number:
46962
Properties
Complexity:
224
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.931g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.072g/mol
Monoisotopic Mass:
219.931g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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