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89000-17-9 | 2,4(1H,3H)-Pyrimidinedione, 5-[[(4-bromophenyl)thio]methyl]-
CAS No: 89000-17-9 Catalog No: AG0046A7 MDL No:
Product Description
Catalog Number:
AG0046A7
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[[(4-bromophenyl)thio]methyl]-
CAS Number:
89000-17-9
Molecular Formula:
C11H9BrN2O2S
Molecular Weight:
313.1704
IUPAC Name:
5-[(4-bromophenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C11H9BrN2O2S/c12-8-1-3-9(4-2-8)17-6-7-5-13-11(16)14-10(7)15/h1-5H,6H2,(H2,13,14,15,16)
InChI Key:
WUSLARAASYUZLG-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)SCc1c[nH]c(=O)[nH]c1=O
Properties
Complexity:
351
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.957g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
313.169g/mol
Monoisotopic Mass:
311.957g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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