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102689-18-9 | 3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-4-(phenylmethyl)-2-(tetrahydro-2,2-dimethyl-2H-thiopyran-4-yl)-
CAS No: 102689-18-9 Catalog No: AG00084S MDL No:
Product Description
Catalog Number:
AG00084S
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-4-(phenylmethyl)-2-(tetrahydro-2,2-dimethyl-2H-thiopyran-4-yl)-
CAS Number:
102689-18-9
Molecular Formula:
C23H26N2OS
Molecular Weight:
378.5303
IUPAC Name:
4-benzyl-2-(2,2-dimethylthian-4-yl)-5-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C23H26N2OS/c1-23(2)16-19(13-14-27-23)25-22(26)20(15-17-9-5-3-6-10-17)21(24-25)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3
InChI Key:
OCLUTEANPSAGSO-UHFFFAOYSA-N
SMILES:
O=C1N(N=C(C1Cc1ccccc1)c1ccccc1)C1CCSC(C1)(C)C
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
378.177g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
378.534g/mol
Monoisotopic Mass:
378.177g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
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