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87697-11-8 | 2H-1,6-Benzothiazocine, 6-acetyl-3,4,5,6-tetrahydro-5-phenyl-
CAS No: 87697-11-8 Catalog No: AG004NCW MDL No:
Product Description
Catalog Number:
AG004NCW
Chemical Name:
2H-1,6-Benzothiazocine, 6-acetyl-3,4,5,6-tetrahydro-5-phenyl-
CAS Number:
87697-11-8
Molecular Formula:
C18H19NOS
Molecular Weight:
297.4146
IUPAC Name:
1-(5-phenyl-2,3,4,5-tetrahydro-1,6-benzothiazocin-6-yl)ethanone
InChI:
InChI=1S/C18H19NOS/c1-14(20)19-16(15-8-3-2-4-9-15)11-7-13-21-18-12-6-5-10-17(18)19/h2-6,8-10,12,16H,7,11,13H2,1H3
InChI Key:
VJHLEJRYKGOBSF-UHFFFAOYSA-N
SMILES:
CC(=O)N1C(CCCSc2c1cccc2)c1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.119g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
297.416g/mol
Monoisotopic Mass:
297.119g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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