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87697-07-2 | 2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-6-methyl-5-phenyl-
CAS No: 87697-07-2 Catalog No: AG004NCX MDL No:
Product Description
Catalog Number:
AG004NCX
Chemical Name:
2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-6-methyl-5-phenyl-
CAS Number:
87697-07-2
Molecular Formula:
C17H19NS
Molecular Weight:
269.4045
IUPAC Name:
6-methyl-5-phenyl-2,3,4,5-tetrahydro-1,6-benzothiazocine
InChI:
InChI=1S/C17H19NS/c1-18-15(14-8-3-2-4-9-14)11-7-13-19-17-12-6-5-10-16(17)18/h2-6,8-10,12,15H,7,11,13H2,1H3
InChI Key:
BOACOMAFCHWMRN-UHFFFAOYSA-N
SMILES:
CN1C(CCCSc2c1cccc2)c1ccccc1
Properties
Complexity:
274
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.124g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
269.406g/mol
Monoisotopic Mass:
269.124g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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