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76293-51-1 | 2H-1,6-Benzothiazocine, 3,4-dihydro-5-phenyl-
CAS No: 76293-51-1 Catalog No: AG008O20 MDL No:
Product Description
Catalog Number:
AG008O20
Chemical Name:
2H-1,6-Benzothiazocine, 3,4-dihydro-5-phenyl-
CAS Number:
76293-51-1
Molecular Formula:
C16H15NS
Molecular Weight:
253.3620
IUPAC Name:
5-phenyl-3,4-dihydro-2H-1,6-benzothiazocine
InChI:
InChI=1S/C16H15NS/c1-2-7-13(8-3-1)14-10-6-12-18-16-11-5-4-9-15(16)17-14/h1-5,7-9,11H,6,10,12H2
InChI Key:
KZIGSZPNFDRVGS-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1=Nc2ccccc2SCCC1
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.093g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.363g/mol
Monoisotopic Mass:
253.093g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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