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89000-13-5 | 2,4(1H,3H)-Pyrimidinedione, 5-[[[4-(methylthio)phenyl]thio]methyl]-
CAS No: 89000-13-5 Catalog No: AG0045LM MDL No:
Product Description
Catalog Number:
AG0045LM
Chemical Name:
2,4(1H,3H)-Pyrimidinedione, 5-[[[4-(methylthio)phenyl]thio]methyl]-
CAS Number:
89000-13-5
Molecular Formula:
C12H12N2O2S2
Molecular Weight:
280.3659
IUPAC Name:
5-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
InChI:
InChI=1S/C12H12N2O2S2/c1-17-9-2-4-10(5-3-9)18-7-8-6-13-12(16)14-11(8)15/h2-6H,7H2,1H3,(H2,13,14,15,16)
InChI Key:
HYYJRYOTIFWZAI-UHFFFAOYSA-N
SMILES:
CSc1ccc(cc1)SCc1c[nH]c(=O)[nH]c1=O
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.034g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
280.36g/mol
Monoisotopic Mass:
280.034g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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