Free Chemical Databases
-
[Synonyms]
[Structure]
[ Properties Computed from Structure]
Molecular Weight 315.17512 [g/mol] Molecular Formula C12H8Cl2N2O2S XLogP 2.6 H-Bond Donor 1 H-Bond Acceptor 3 Rotatable Bond Count 3 Tautomer Count 6 Exact Mass 313.968354 MonoIsotopic Mass 313.968354 Topological Polar Surface Area 58.5 Heavy Atom Count 19 Formal Charge 0 Complexity 455 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 5-[(2,
6-dichlorophenyl)methyl]-6-oxo-2-sulfanyl-3H-pyrimidine-4-carbaldehyde
Canonical SMILES: C1=CC(=C(C(=C1)Cl)CC2=C(NC(=NC2=O)S)C=O)Cl
InChI: InChI=1/C12H8Cl2N2O2S/c13-8-2-1-3-9(14)6(8)4-7-10(5-17)15-12(19)16-11(7)
18/h1-3,5H,4H2,(H2,15,16,18,19)/f/h15,19H
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