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117299-70-4 | 3H-Thiopyrano[3,2-d]pyrimidin-4(6H)-one, 7,8-dihydro-2-phenyl-
CAS No: 117299-70-4 Catalog No: AG000E2W MDL No:
Product Description
Catalog Number:
AG000E2W
Chemical Name:
3H-Thiopyrano[3,2-d]pyrimidin-4(6H)-one, 7,8-dihydro-2-phenyl-
CAS Number:
117299-70-4
Molecular Formula:
C13H12N2OS
Molecular Weight:
244.3122
IUPAC Name:
2-phenyl-3,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one
InChI:
InChI=1S/C13H12N2OS/c16-13-11-10(7-4-8-17-11)14-12(15-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15,16)
InChI Key:
QBBQLQNYGKHXDO-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(nc2c1SCCC2)c1ccccc1
Properties
Complexity:
394
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.067g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
244.312g/mol
Monoisotopic Mass:
244.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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