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102689-17-8 | 3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-2-(tetrahydro-2,2-dimethyl-2H-thiopyran-4-yl)-
CAS No: 102689-17-8 Catalog No: AG00084T MDL No:
Product Description
Catalog Number:
AG00084T
Chemical Name:
3H-Pyrazol-3-one, 2,4-dihydro-5-phenyl-2-(tetrahydro-2,2-dimethyl-2H-thiopyran-4-yl)-
CAS Number:
102689-17-8
Molecular Formula:
C16H20N2OS
Molecular Weight:
288.4078
IUPAC Name:
2-(2,2-dimethylthian-4-yl)-5-phenyl-4H-pyrazol-3-one
InChI:
InChI=1S/C16H20N2OS/c1-16(2)11-13(8-9-20-16)18-15(19)10-14(17-18)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChI Key:
MDLUGGRYNYVUJB-UHFFFAOYSA-N
SMILES:
O=C1CC(=NN1C1CCSC(C1)(C)C)c1ccccc1
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.13g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.409g/mol
Monoisotopic Mass:
288.13g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
58A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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