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113844-50-1 | Pyrimidine, 5-[4-(octyloxy)phenyl]-2-(octylthio)-
CAS No: 113844-50-1 Catalog No: AG0009V2 MDL No:
Product Description
Catalog Number:
AG0009V2
Chemical Name:
Pyrimidine, 5-[4-(octyloxy)phenyl]-2-(octylthio)-
CAS Number:
113844-50-1
Molecular Formula:
C26H40N2OS
Molecular Weight:
428.6736
IUPAC Name:
5-(4-octoxyphenyl)-2-octylsulfanylpyrimidine
InChI:
InChI=1S/C26H40N2OS/c1-3-5-7-9-11-13-19-29-25-17-15-23(16-18-25)24-21-27-26(28-22-24)30-20-14-12-10-8-6-4-2/h15-18,21-22H,3-14,19-20H2,1-2H3
InChI Key:
GDFIHDXIALLLFN-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)c1cnc(nc1)SCCCCCCCC
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
428.286g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
428.679g/mol
Monoisotopic Mass:
428.286g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
60.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.5
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