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87697-02-7 | 2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-5-phenyl-
CAS No: 87697-02-7 Catalog No: AG004JP7 MDL No:
Product Description
Catalog Number:
AG004JP7
Chemical Name:
2H-1,6-Benzothiazocine, 3,4,5,6-tetrahydro-5-phenyl-
CAS Number:
87697-02-7
Molecular Formula:
C16H17NS
Molecular Weight:
255.3779
IUPAC Name:
5-phenyl-3,4,5,6-tetrahydro-2H-1,6-benzothiazocine
InChI:
InChI=1S/C16H17NS/c1-2-7-13(8-3-1)14-10-6-12-18-16-11-5-4-9-15(16)17-14/h1-5,7-9,11,14,17H,6,10,12H2
InChI Key:
BJCKIFAKGZULLF-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1CCCSc2c(N1)cccc2
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.108g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.379g/mol
Monoisotopic Mass:
255.108g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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