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16185-12-9 | Piperazine, 1-[10,11-dihydro-8-(methylsulfonyl)dibenzo[b,f]thiepin-10-yl]-4-methyl-
CAS No: 16185-12-9 Catalog No: AG001VXR MDL No:
Product Description
Catalog Number:
AG001VXR
Chemical Name:
Piperazine, 1-[10,11-dihydro-8-(methylsulfonyl)dibenzo[b,f]thiepin-10-yl]-4-methyl-
CAS Number:
16185-12-9
Molecular Formula:
C20H24N2O2S2
Molecular Weight:
388.5468
IUPAC Name:
1-methyl-4-(3-methylsulfonyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
InChI:
InChI=1S/C20H24N2O2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)25-20-8-7-16(14-17(18)20)26(2,23)24/h3-8,14,18H,9-13H2,1-2H3
InChI Key:
HCROLNHTLUQIOD-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)C1Cc2ccccc2Sc2c1cc(cc2)S(=O)(=O)C
Properties
Complexity:
583
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
388.128g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
388.544g/mol
Monoisotopic Mass:
388.128g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
74.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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